Basic information
- CAS
469-83-0- Standard SMILES
CC12CCc3occc3C1CCC13CC(CCC12)C(O)(CO)C3- InChIKey
DNJVYWXIDISQRD-UHFFFAOYSA-N- Molecular formula
- C20H28O3
- Average molar mass
- 316.4 g/mol
- Monoisotopic mass
- 316.20384475
Names & identifiers
- Preferred name
- 7-(Hydroxymethyl)-10b-methyl-3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-5a,8-methanocyclohepta[5,6]naphtho[2,1-b]furan-7-ol
- IUPAC
- 17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-ol
- English name
- CAFESTOL
- Molecular formula
- C20H28O3
- Molecular weight
- 316.43
Names & synonyms
17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-olCoffeolCafestol_majorSCHEMBL19249855AKOS0375149697-(hydroxymethyl)-10b-methyl-3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-5a,8-methanocyclohepta[5,6]naphtho[2,1-b]furan-7-olNS00018040S0947CAFESTOLCAFESTEROLCcris 1518Cafestol-RM
Show more names
CAFESTOL(SH)Cafestol (>85%)CAFESTOL (Standard)(1S,4S,12S,13R,16R,17R)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.0,12.0,]nonadeca-5(9),6-dien-17-ol3bα,4,5,6,7,8,9,10,10aα,10b,11,12-Dodecahydro-7β-hydroxy-10bβ-methyl-5aβ,8β-methano-5aH-cyclohepta[5,6]naphtho[2,1-b]furan-7α-methanol(3bS,5aS,7R,8R,10aR,10bS)-3b,4,5,6,7,8,9,10,10a,10b,11,12-Dodecahydro-7-hydroxy-10b-methyl-5a,8-methano-5aH-cyclohepta[5,6]naphtho[2,1-b]furan-7-methanol
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 53.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 507
Experimental & physicochemical properties
Melting Point160 - 162 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 160 · 160-162℃ (Decomposition) (ethyl ether pentane )
- alpha
- -101 ° · D -101°
- Boiling point
- 468.6 · 468.6±45.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3 (20 ºC 760 Torr)
- RTECS
- 9185090 · PB9185090
- storage temp.
- -20 °C · -20°C Freezer, Under inert atmosphere
- solubility
- Soluble in dichlormethane, DMSO or ethanol
- pka
- 14.44 · 14.44±0.40(Predicted)
- form
- White to off-white solid.
- color
- Off-White to Light Beige
- optical activity
- -9724 · -9724 (CHCl3)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Applications
UsesNatural extract from coffee beans which induces glutathione S-transferase
UsesCafestol is a diterpene molecule that displays anti-carcinogenic properties in studies.
Suppliers76 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
銘瑞集團有限公司17318633522 · [email protected]
江苏永健医药科技有限公司17701422015 · [email protected]
上海哲研生物科技有限公司021-18017610038 18017610038 · [email protected]
成都健腾生物技术有限公司028-85159085 18080455027 · [email protected]
成都市久鼎化学技术有限公司18584079237 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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