Basic information
- CAS
114451-05-7- Standard SMILES
Oc1ccc2c(c1)-c1cc3c(c4cccc-2c14)C=C[C@H](O)[C@H]3O- InChIKey
JJJOHZHXXPAIDI-ICSRJNTNSA-N- Molecular formula
- C20H14O3
- Average molar mass
- 302.3 g/mol
- Monoisotopic mass
- 302.0942943
Overview
RN refers to (trans)-isomer
Names & identifiers
- Preferred name
- 9,10-Dihydro-6,9,10-trihydroxybenzo(b)fluoranthene
- IUPAC
- (16S,17S)-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8,10,12(20),13(18),14-nonaene-4,16,17-triol
- English name
- 9,10-dihydro-6,9,10-trihydroxybenzo(b)fluoranthene
- Molecular formula
- C20H14O3
- Molecular weight
- 302.32
Names & synonyms
DH-6,9,10-Thbf114451-05-79,10-Dihydro-6,9,10-trihydroxybenzo(b)fluoranthenetrans-9,10-Dihydro-6,9,10-trihydroxyB(b)FRefChem:107492DTXSID20921384(16S,17S)-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8,10,12(20),13(18),14-nonaene-4,16,17-triolPentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8,10,12(20),13(18),14-nonaene-4,16,17-triol9,10-Dihydrobenzo[e]acephenanthrylene-6,9,10-trioltrans-9,10-Dihydrobenz(e)acephenanthrylene-6,9,10-triol(9S,10S)-9,10-Dihydrobenzo[e]acephenanthrylene-6,9,10-triol6-Hydroxy-trans-9,10-dihydro-9,10-dihydroxybenzo(b)fluoranthene
Show more names
Benz[e]acephenanthrylene-6,9,10-triol, 9,10-dihydro-, trans- (9CI)
Benz(e)acephenanthrylene-6,9,10-triol, 9,10-dihydro-, trans-
Database identifiers
- CAS
114451-05-7- PubChem CID
- 130752
- DTXSID
DTXSID20921384- Nikkaji
- J555.469A
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 503
Physicochemical properties
- Boiling point
- 613.942 · 613.942±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.554 · 1.554±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.061 · 10.061±0.60(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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