(3R)-3,8,9-trihydroxy-7-[(1R,3S)-10-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3-methyl-2,4-dihydroanthracen-1-one

C32H32O8 — CID 162955738

IUPAC(3R)-3,8,9-trihydroxy-7-[(1R,3S)-10-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3-methyl-2,4-dihydroanthracen-1-one
SMILESCOc1cc(OC)c2c(O)c3c(c(-c4ccc5cc6c(c(O)c5c4O)C(=O)C[C@](C)(O)C6)c2c1)C[C@H](C)O[C@@H]3C
InChIInChI=1S/C32H32O8/c1-14-8-20-24(15(2)40-14)30(35)28-21(10-18(38-4)11-23(28)39-5)27(20)19-7-6-16-9-17-12-32(3,37)13-22(33)25(17)31(36)26(16)29(19)34/h6-7,9-11,14-15,34-37H,8,12-13H2,1-5H3/t14-,15+,32+/m0/s1
InChIKeyOFXNQLFWWFUNRK-ZTDVKWNISA-N
MW544.60 g/mol
LogP5.70
Rot. Bonds3

About (3R)-3,8,9-trihydroxy-7-[(1R,3S)-10-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3-methyl-2,4-dihydroanthracen-1-one

(3R)-3,8,9-trihydroxy-7-[(1R,3S)-10-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3-methyl-2,4-dihydroanthracen-1-one (PubChem CID 162955738) has the molecular formula C32H32O8 and a molecular weight of 544.60 g/mol. Its IUPAC name is (3R)-3,8,9-trihydroxy-7-[(1R,3S)-10-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3-methyl-2,4-dihydroanthracen-1-one.

Molecular Properties

Compound Name(3R)-3,8,9-trihydroxy-7-[(1R,3S)-10-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3-methyl-2,4-dihydroanthracen-1-one
PubChem CID162955738
Molecular FormulaC32H32O8
Molecular Weight544.60 g/mol
Exact Mass544.21
IUPAC Name(3R)-3,8,9-trihydroxy-7-[(1R,3S)-10-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3-methyl-2,4-dihydroanthracen-1-one
SMILESCOc1cc(OC)c2c(O)c3c(c(-c4ccc5cc6c(c(O)c5c4O)C(=O)C[C@](C)(O)C6)c2c1)C[C@H](C)O[C@@H]3C
InChIInChI=1S/C32H32O8/c1-14-8-20-24(15(2)40-14)30(35)28-21(10-18(38-4)11-23(28)39-5)27(20)19-7-6-16-9-17-12-32(3,37)13-22(33)25(17)31(36)26(16)29(19)34/h6-7,9-11,14-15,34-37H,8,12-13H2,1-5H3/t14-,15+,32+/m0/s1
InChIKeyOFXNQLFWWFUNRK-ZTDVKWNISA-N
XLogP5.70
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3R)-3,8,9-trihydroxy-7-[(1R,3S)-10-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3-methyl-2,4-dihydroanthracen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3,8,9-trihydroxy-7-[(1R,3S)-10-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3-methyl-2,4-dihydroanthracen-1-one?
The IUPAC name of (3R)-3,8,9-trihydroxy-7-[(1R,3S)-10-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3-methyl-2,4-dihydroanthracen-1-one (CID 162955738) is (3R)-3,8,9-trihydroxy-7-[(1R,3S)-10-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3-methyl-2,4-dihydroanthracen-1-one.
What is the SMILES notation for (3R)-3,8,9-trihydroxy-7-[(1R,3S)-10-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3-methyl-2,4-dihydroanthracen-1-one?
The canonical SMILES for (3R)-3,8,9-trihydroxy-7-[(1R,3S)-10-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3-methyl-2,4-dihydroanthracen-1-one is COc1cc(OC)c2c(O)c3c(c(-c4ccc5cc6c(c(O)c5c4O)C(=O)C[C@](C)(O)C6)c2c1)C[C@H](C)O[C@@H]3C.
What is the InChIKey of (3R)-3,8,9-trihydroxy-7-[(1R,3S)-10-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3-methyl-2,4-dihydroanthracen-1-one?
The InChIKey is OFXNQLFWWFUNRK-ZTDVKWNISA-N. The full InChI is InChI=1S/C32H32O8/c1-14-8-20-24(15(2)40-14)30(35)28-21(10-18(38-4)11-23(28)39-5)27(20)19-7-6-16-9-17-12-32(3,37)13-22(33)25(17)31(36)26(16)29(19)34/h6-7,9-11,14-15,34-37H,8,12-13H2,1-5H3/t14-,15+,32+/m0/s1.
What are the key properties of (3R)-3,8,9-trihydroxy-7-[(1R,3S)-10-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3-methyl-2,4-dihydroanthracen-1-one?
(3R)-3,8,9-trihydroxy-7-[(1R,3S)-10-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3-methyl-2,4-dihydroanthracen-1-one has a molecular weight of 544.60 g/mol, XLogP of 5.70, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,8,9-trihydroxy-7-[(1R,3S)-10-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3-methyl-2,4-dihydroanthracen-1-one is sourced from PubChem (CID 162955738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).