Basic information
- CAS
909-13-7- Standard SMILES
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)CC4)O[C@@H](C)[C@H](C)[C@@H]3O- InChIKey
YPUTYHJWWMYIGF-PZROIBLQSA-N- Molecular formula
- C22H28O5
- Average molar mass
- 372.5 g/mol
- Monoisotopic mass
- 372.19367399
Names & identifiers
- Preferred name
- Dihydrocostatolide
- IUPAC
- (16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13)-tetraen-4-one
- English name
- dihydrocostatolide
- Molecular formula
- C22H28O5
- Molecular weight
- 372.45
Names & synonyms
Dihydrocostatolide909-13-7NSC-661123S7KKP6V9WYNSC 661123RefChem:9202082H,6H,10H-Benzo(01,2-b:3,4-b':5,6-b'')tripyran-2-one, 7,8,11,12-tetrahydro-12-hydroxy-6,6,10,11-tetramethyl-4-propyl-, 010S-(10alpha,11beta,12beta)-7,8-Dihydro-(-)-calanolide BDihydro-(-)-calandolide B7,8-Dihydrocalanolide B2H,6H,10H-Benzo[1,2-b:3,4-b':5,6-b'']tripyran-2-one, 7,8,11,12-tetrahydro-12-hydroxy-6,6,10,11-tetramethyl-4-propyl-, (10S,11R,12S)-CCRIS 9396
Show more names
(-)-7,8-Dihydrocalanolide B2H,6H,10H-Benzo(1,2-b:3,4-b':5,6-b'')tripyran-2-one, 7,8,11,12-tetrahydro-12-hydroxy-6,6,10,11-tetramethyl-4-propyl-, (10S-(10alpha,11beta,12beta))-2H,6H,10H-Benzo[1,2-b:3,4-b':5,6-b'']tripyran-2-one, 7,8,11,12-tetrahydro-12-hydroxy-6,6,10,11-tetramethyl-4-propyl-, [10S-(10alpha,11beta,12beta)]-(-)-dihydrocalanolide B(-)-7,8-DihydrocostatolideCHEMBL138469SCHEMBL15531956SCHEMBL29623986
Database identifiers
- CAS
909-13-7- PubChem CID
- 65061
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 65 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 626
Physicochemical properties
- Melting point
- 159 · 159-160 °C
- Boiling point
- 509 · 509.0±50.0 °C(Predicted)
- Density
- 1.162 · 1.162±0.06 g/cm3(Predicted)
- pka
- 13.47 · 13.47±0.70(Predicted)
- FDA UNII
- 7 KKP6V9WY · S7KKP6V9WY
Related reactions
4 records
Compound notes
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