X-14881D
Basic information
- CAS
85178-52-5- Standard SMILES
COc1cccc2c1C(O)C1(O)C=CC3=C(C(=O)CC(C)C3O)C1C2O- InChIKey
XMXBNUIKCGPIAR-UHFFFAOYSA-N- Molecular formula
- C20H22O6
- Average molar mass
- 358.4 g/mol
- Monoisotopic mass
- 358.14163842
Overview
structure given in first source
Names & identifiers
- Preferred name
- X-14881D
- IUPAC
- 4,6a,7,12-tetrahydroxy-8-methoxy-3-methyl-2,3,4,7,12,12a-hexahydrobenzo[a]anthracen-1-one
- English name
- Benz(a)anthracen-1(2H)-one, 3,4,6a,7,12,12a-hexahydro-4,6a,7,12-tetrah ydroxy-8-methoxy-3-methyl-
- Molecular formula
- C20H22O6
- Molecular weight
- 358.39
Names & synonyms
85178-52-5X-14881DRefChem:1950923,4,6a,7,12,12a-Hexahydro-4,6a,7,12-tetrahydroxy-8-methoxy-3-methylbenz(a)anthracen-1(2H)-one4,6a,7,12-tetrahydroxy-8-methoxy-3-methyl-2,3,4,7,12,12a-hexahydrobenzo[a]anthracen-1-oneDTXSID101005624BS-1131X 14881D4,6a,7,12-Tetrahydroxy-8-methoxy-3-methyl-3,4,6a,7,12,12a-hexahydrotetraphen-1(2H)-oneBenz(a)anthracen-1(2H)-one, 3,4,6a,7,12,12a-hexahydro-4,6a,7,12-tetrahydroxy-8-methoxy-3-methyl-Benz(a)anthracen-1(2H)-one, 3,4,6a,7,12,12a-hexahydro-4,6a,7,12-tetrah ydroxy-8-methoxy-3-methyl-Benz[a]anthracen-1(2H)-one, 3,4,6a,7,12,12a-hexahydro-4,6a,7,12-tetrahydroxy-8-methoxy-3-methyl-, (3R,4S,6aS,7R,12S,12aS)-rel-(+)-
Database identifiers
- CAS
85178-52-5- PubChem CID
- 134902
- DTXSID
DTXSID101005624- Nikkaji
- J138.408B
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 669
Physicochemical properties
- Boiling point
- 601.675 · 601.675±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.466 · 1.466±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 11.991 · 11.991±0.70(predicted)
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Related reactions
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Compound notes
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