4,6a,7,12-tetrahydroxy-8-methoxy-3-methyl-2,3,4,5,6,7,12,12a-octahydrobenzo[a]anthracen-1-one

C20H24O6 — CID 163105824

IUPAC4,6a,7,12-tetrahydroxy-8-methoxy-3-methyl-2,3,4,5,6,7,12,12a-octahydrobenzo[a]anthracen-1-one
SMILESCOc1cccc2c1C(O)C1(O)CCC3=C(C(=O)CC(C)C3O)C1C2O
InChIInChI=1S/C20H24O6/c1-9-8-12(21)14-11(17(9)22)6-7-20(25)16(14)18(23)10-4-3-5-13(26-2)15(10)19(20)24/h3-5,9,16-19,22-25H,6-8H2,1-2H3
InChIKeyRJWQJLOBPVJMCW-UHFFFAOYSA-N
MW360.41 g/mol
LogP1.18
Rot. Bonds1

About 4,6a,7,12-tetrahydroxy-8-methoxy-3-methyl-2,3,4,5,6,7,12,12a-octahydrobenzo[a]anthracen-1-one

4,6a,7,12-tetrahydroxy-8-methoxy-3-methyl-2,3,4,5,6,7,12,12a-octahydrobenzo[a]anthracen-1-one (PubChem CID 163105824) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is 4,6a,7,12-tetrahydroxy-8-methoxy-3-methyl-2,3,4,5,6,7,12,12a-octahydrobenzo[a]anthracen-1-one.

Molecular Properties

Compound Name4,6a,7,12-tetrahydroxy-8-methoxy-3-methyl-2,3,4,5,6,7,12,12a-octahydrobenzo[a]anthracen-1-one
PubChem CID163105824
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name4,6a,7,12-tetrahydroxy-8-methoxy-3-methyl-2,3,4,5,6,7,12,12a-octahydrobenzo[a]anthracen-1-one
SMILESCOc1cccc2c1C(O)C1(O)CCC3=C(C(=O)CC(C)C3O)C1C2O
InChIInChI=1S/C20H24O6/c1-9-8-12(21)14-11(17(9)22)6-7-20(25)16(14)18(23)10-4-3-5-13(26-2)15(10)19(20)24/h3-5,9,16-19,22-25H,6-8H2,1-2H3
InChIKeyRJWQJLOBPVJMCW-UHFFFAOYSA-N
XLogP1.18
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(7S,8R)-2-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7,8-diol
CID 12996468
4-methoxy-2-methyl-2,3-dihydro-1H-inden-1-ol
CID 79726670
1,8-dimethoxy-9,10-dihydroanthracene-9,10-diol
CID 12651971
(3S,7R,12R)-3,7,12-trihydroxy-8-methoxy-3-methyl-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one
CID 163005174
(1S,2S,4R)-8-methoxy-1,2,3,4-tetrahydronaphthalene-1,2,4-triol
CID 139587454
7-methoxy-2-(methylamino)-2,3-dihydro-1H-inden-1-ol
CID 83830365
8-methoxy-4-(methylamino)-3,4-dihydro-1H-quinolin-2-one
CID 84620678
(1R,6S,13R)-6-hydroxy-15-methoxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one
CID 163096187
3-(2,6-dimethoxyphenyl)cyclopentan-1-one
CID 112705599
1,3-dimethoxy-2-(2-methylcyclopentyl)benzene
CID 118593665
1-hydroxy-4-methoxy-2,3-dihydroindene-1-carboxylic acid
CID 18518702
dimethyl 3-methoxy-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9,10-dicarboxylate
CID 139628483

Frequently Asked Questions

What is the IUPAC name of 4,6a,7,12-tetrahydroxy-8-methoxy-3-methyl-2,3,4,5,6,7,12,12a-octahydrobenzo[a]anthracen-1-one?
The IUPAC name of 4,6a,7,12-tetrahydroxy-8-methoxy-3-methyl-2,3,4,5,6,7,12,12a-octahydrobenzo[a]anthracen-1-one (CID 163105824) is 4,6a,7,12-tetrahydroxy-8-methoxy-3-methyl-2,3,4,5,6,7,12,12a-octahydrobenzo[a]anthracen-1-one.
What is the SMILES notation for 4,6a,7,12-tetrahydroxy-8-methoxy-3-methyl-2,3,4,5,6,7,12,12a-octahydrobenzo[a]anthracen-1-one?
The canonical SMILES for 4,6a,7,12-tetrahydroxy-8-methoxy-3-methyl-2,3,4,5,6,7,12,12a-octahydrobenzo[a]anthracen-1-one is COc1cccc2c1C(O)C1(O)CCC3=C(C(=O)CC(C)C3O)C1C2O.
What is the InChIKey of 4,6a,7,12-tetrahydroxy-8-methoxy-3-methyl-2,3,4,5,6,7,12,12a-octahydrobenzo[a]anthracen-1-one?
The InChIKey is RJWQJLOBPVJMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O6/c1-9-8-12(21)14-11(17(9)22)6-7-20(25)16(14)18(23)10-4-3-5-13(26-2)15(10)19(20)24/h3-5,9,16-19,22-25H,6-8H2,1-2H3.
What are the key properties of 4,6a,7,12-tetrahydroxy-8-methoxy-3-methyl-2,3,4,5,6,7,12,12a-octahydrobenzo[a]anthracen-1-one?
4,6a,7,12-tetrahydroxy-8-methoxy-3-methyl-2,3,4,5,6,7,12,12a-octahydrobenzo[a]anthracen-1-one has a molecular weight of 360.41 g/mol, XLogP of 1.18, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6a,7,12-tetrahydroxy-8-methoxy-3-methyl-2,3,4,5,6,7,12,12a-octahydrobenzo[a]anthracen-1-one is sourced from PubChem (CID 163105824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).