(10R)-10-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-10H-anthracen-9-one

C31H24O7 — CID 162887105

About (10R)-10-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-10H-anthracen-9-one

(10R)-10-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-10H-anthracen-9-one (PubChem CID 162887105) has the molecular formula C31H24O7 and a molecular weight of 508.53 g/mol. Its IUPAC name is (10R)-10-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-10H-anthracen-9-one.

Molecular Properties

• Compound Name: (10R)-10-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-10H-anthracen-9-one
• PubChem CID: 162887105
• Molecular Formula: C31H24O7
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.15
• IUPAC Name: (10R)-10-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-10H-anthracen-9-one
• SMILES: COc1cc(O)c2c(c1)[C@H]([C@H]1c3cccc(O)c3C(=O)c3c(O)cc(C)cc31)c1cc(C)cc(O)c1C2=O
• InChI: InChI=1S/C31H24O7/c1-13-7-17-24(16-5-4-6-20(32)26(16)30(36)27(17)21(33)9-13)25-18-8-14(2)10-22(34)28(18)31(37)29-19(25)11-15(38-3)12-23(29)35/h4-12,24-25,32-35H,1-3H3/t24-,25+/m0/s1
• InChIKey: WGRGNGKSRHDGGA-LOSJGSFVSA-N
• XLogP: 5.19
• TPSA: 124.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (10R)-10-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-10H-anthracen-9-one?

The IUPAC name of (10R)-10-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-10H-anthracen-9-one (CID 162887105) is (10R)-10-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-10H-anthracen-9-one.

What is the SMILES notation for (10R)-10-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-10H-anthracen-9-one?

The canonical SMILES for (10R)-10-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-10H-anthracen-9-one is COc1cc(O)c2c(c1)[C@H]([C@H]1c3cccc(O)c3C(=O)c3c(O)cc(C)cc31)c1cc(C)cc(O)c1C2=O.

What is the InChIKey of (10R)-10-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-10H-anthracen-9-one?

The InChIKey is WGRGNGKSRHDGGA-LOSJGSFVSA-N. The full InChI is InChI=1S/C31H24O7/c1-13-7-17-24(16-5-4-6-20(32)26(16)30(36)27(17)21(33)9-13)25-18-8-14(2)10-22(34)28(18)31(37)29-19(25)11-15(38-3)12-23(29)35/h4-12,24-25,32-35H,1-3H3/t24-,25+/m0/s1.

What are the key properties of (10R)-10-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-10H-anthracen-9-one?

(10R)-10-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-10H-anthracen-9-one has a molecular weight of 508.53 g/mol, XLogP of 5.19, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10R)-10-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-10H-anthracen-9-one is sourced from PubChem (CID 162887105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).