(3S,7R,12R)-3,7,12-trihydroxy-8-methoxy-3-methyl-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one

C20H20O5 — CID 163005174

IUPAC(3S,7R,12R)-3,7,12-trihydroxy-8-methoxy-3-methyl-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one
SMILESCOc1cccc2c1[C@H](O)c1ccc3c(c1[C@@H]2O)C(=O)C[C@@](C)(O)C3
InChIInChI=1S/C20H20O5/c1-20(24)8-10-6-7-12-17(15(10)13(21)9-20)19(23)11-4-3-5-14(25-2)16(11)18(12)22/h3-7,18-19,22-24H,8-9H2,1-2H3/t18-,19-,20+/m1/s1
InChIKeyQFZLZZBDRASJLL-AQNXPRMDSA-N
MW340.38 g/mol
LogP2.05
Rot. Bonds1

About (3S,7R,12R)-3,7,12-trihydroxy-8-methoxy-3-methyl-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one

(3S,7R,12R)-3,7,12-trihydroxy-8-methoxy-3-methyl-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one (PubChem CID 163005174) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is (3S,7R,12R)-3,7,12-trihydroxy-8-methoxy-3-methyl-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one.

Molecular Properties

Compound Name(3S,7R,12R)-3,7,12-trihydroxy-8-methoxy-3-methyl-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one
PubChem CID163005174
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name(3S,7R,12R)-3,7,12-trihydroxy-8-methoxy-3-methyl-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one
SMILESCOc1cccc2c1[C@H](O)c1ccc3c(c1[C@@H]2O)C(=O)C[C@@](C)(O)C3
InChIInChI=1S/C20H20O5/c1-20(24)8-10-6-7-12-17(15(10)13(21)9-20)19(23)11-4-3-5-14(25-2)16(11)18(12)22/h3-7,18-19,22-24H,8-9H2,1-2H3/t18-,19-,20+/m1/s1
InChIKeyQFZLZZBDRASJLL-AQNXPRMDSA-N
XLogP2.05
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,7R,12R)-3,7,12-trihydroxy-8-methoxy-3-methyl-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one with MolForge

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Related Compounds

(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
(3R)-8-[(1R,3S)-3,7-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-3,7-dihydroxy-3-methyl-2,4-dihydronaphthalen-1-one
CID 122398139
1,8-dimethoxy-9,10-dihydroanthracene-9,10-diol
CID 12651971
(7S,8R)-2-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7,8-diol
CID 12996468
1,6,11-trimethoxy-8-methyl-5,12-dihydrotetracene-5,12-diol
CID 11176036
5-methoxy-2,2-dimethyl-3H-chromen-4-one
CID 11790374
9,10-dihydroanthracene-9,10-diol;1,8-dimethoxy-9,10-dihydroanthracene-9,10-diol;bis(2,7-dimethoxy-9,10-dihydroanthracene-9,10-diol);1-methoxy-9,10-dihydroanthracene-9,10-diol;bis(2-methoxy-9,10-dihydroanthracene-9,10-diol);1,3,6,8-tetramethoxy-9,10-dihydroanthracene-9,10-diol
CID 162158645
(1S,2S,4R)-8-methoxy-1,2,3,4-tetrahydronaphthalene-1,2,4-triol
CID 139587454
4,6a,7,12-tetrahydroxy-8-methoxy-3-methyl-2,3,4,5,6,7,12,12a-octahydrobenzo[a]anthracen-1-one
CID 163105824
(3S)-1,3,4-trihydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-benzo[a]anthracene-7,12-dione
CID 156543895
(9S)-6,7,9,11-tetrahydroxy-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 142369617
(9R)-9-(2,3-dimethoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 7313199

Frequently Asked Questions

What is the IUPAC name of (3S,7R,12R)-3,7,12-trihydroxy-8-methoxy-3-methyl-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one?
The IUPAC name of (3S,7R,12R)-3,7,12-trihydroxy-8-methoxy-3-methyl-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one (CID 163005174) is (3S,7R,12R)-3,7,12-trihydroxy-8-methoxy-3-methyl-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one.
What is the SMILES notation for (3S,7R,12R)-3,7,12-trihydroxy-8-methoxy-3-methyl-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one?
The canonical SMILES for (3S,7R,12R)-3,7,12-trihydroxy-8-methoxy-3-methyl-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one is COc1cccc2c1[C@H](O)c1ccc3c(c1[C@@H]2O)C(=O)C[C@@](C)(O)C3.
What is the InChIKey of (3S,7R,12R)-3,7,12-trihydroxy-8-methoxy-3-methyl-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one?
The InChIKey is QFZLZZBDRASJLL-AQNXPRMDSA-N. The full InChI is InChI=1S/C20H20O5/c1-20(24)8-10-6-7-12-17(15(10)13(21)9-20)19(23)11-4-3-5-14(25-2)16(11)18(12)22/h3-7,18-19,22-24H,8-9H2,1-2H3/t18-,19-,20+/m1/s1.
What are the key properties of (3S,7R,12R)-3,7,12-trihydroxy-8-methoxy-3-methyl-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one?
(3S,7R,12R)-3,7,12-trihydroxy-8-methoxy-3-methyl-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one has a molecular weight of 340.38 g/mol, XLogP of 2.05, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,12R)-3,7,12-trihydroxy-8-methoxy-3-methyl-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one is sourced from PubChem (CID 163005174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).