(1R,3S)-5,9-dimethoxy-1,3-dimethyl-5-[(6S)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-3,4-dihydro-1H-benzo[g]isochromen-10-one

C32H32O8 — CID 118720983

IUPAC(1R,3S)-5,9-dimethoxy-1,3-dimethyl-5-[(6S)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-3,4-dihydro-1H-benzo[g]isochromen-10-one
SMILESCOc1cccc2c1C(=O)C1=C(C[C@H](C)O[C@@H]1C)C2(OC)c1ccc2cc3c(c(O)c2c1O)C(=O)C[C@@](C)(O)C3
InChIInChI=1S/C32H32O8/c1-15-11-21-24(16(2)40-15)29(35)27-19(7-6-8-23(27)38-4)32(21,39-5)20-10-9-17-12-18-13-31(3,37)14-22(33)25(18)30(36)26(17)28(20)34/h6-10,12,15-16,34,36-37H,11,13-14H2,1-5H3/t15-,16+,31-,32?/m0/s1
InChIKeyHCQUPSKUOXQBMU-GLDMDUAVSA-N
MW544.60 g/mol
LogP4.72
Rot. Bonds3

About (1R,3S)-5,9-dimethoxy-1,3-dimethyl-5-[(6S)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-3,4-dihydro-1H-benzo[g]isochromen-10-one

(1R,3S)-5,9-dimethoxy-1,3-dimethyl-5-[(6S)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-3,4-dihydro-1H-benzo[g]isochromen-10-one (PubChem CID 118720983) has the molecular formula C32H32O8 and a molecular weight of 544.60 g/mol. Its IUPAC name is (1R,3S)-5,9-dimethoxy-1,3-dimethyl-5-[(6S)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-3,4-dihydro-1H-benzo[g]isochromen-10-one.

Molecular Properties

Compound Name(1R,3S)-5,9-dimethoxy-1,3-dimethyl-5-[(6S)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-3,4-dihydro-1H-benzo[g]isochromen-10-one
PubChem CID118720983
Molecular FormulaC32H32O8
Molecular Weight544.60 g/mol
Exact Mass544.21
IUPAC Name(1R,3S)-5,9-dimethoxy-1,3-dimethyl-5-[(6S)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-3,4-dihydro-1H-benzo[g]isochromen-10-one
SMILESCOc1cccc2c1C(=O)C1=C(C[C@H](C)O[C@@H]1C)C2(OC)c1ccc2cc3c(c(O)c2c1O)C(=O)C[C@@](C)(O)C3
InChIInChI=1S/C32H32O8/c1-15-11-21-24(16(2)40-15)29(35)27-19(7-6-8-23(27)38-4)32(21,39-5)20-10-9-17-12-18-13-31(3,37)14-22(33)25(18)30(36)26(17)28(20)34/h6-10,12,15-16,34,36-37H,11,13-14H2,1-5H3/t15-,16+,31-,32?/m0/s1
InChIKeyHCQUPSKUOXQBMU-GLDMDUAVSA-N
XLogP4.72
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1R,3S)-5,9-dimethoxy-1,3-dimethyl-5-[(6S)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-3,4-dihydro-1H-benzo[g]isochromen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-5,9-dimethoxy-1,3-dimethyl-5-[(6S)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-3,4-dihydro-1H-benzo[g]isochromen-10-one?
The IUPAC name of (1R,3S)-5,9-dimethoxy-1,3-dimethyl-5-[(6S)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-3,4-dihydro-1H-benzo[g]isochromen-10-one (CID 118720983) is (1R,3S)-5,9-dimethoxy-1,3-dimethyl-5-[(6S)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-3,4-dihydro-1H-benzo[g]isochromen-10-one.
What is the SMILES notation for (1R,3S)-5,9-dimethoxy-1,3-dimethyl-5-[(6S)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-3,4-dihydro-1H-benzo[g]isochromen-10-one?
The canonical SMILES for (1R,3S)-5,9-dimethoxy-1,3-dimethyl-5-[(6S)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-3,4-dihydro-1H-benzo[g]isochromen-10-one is COc1cccc2c1C(=O)C1=C(C[C@H](C)O[C@@H]1C)C2(OC)c1ccc2cc3c(c(O)c2c1O)C(=O)C[C@@](C)(O)C3.
What is the InChIKey of (1R,3S)-5,9-dimethoxy-1,3-dimethyl-5-[(6S)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-3,4-dihydro-1H-benzo[g]isochromen-10-one?
The InChIKey is HCQUPSKUOXQBMU-GLDMDUAVSA-N. The full InChI is InChI=1S/C32H32O8/c1-15-11-21-24(16(2)40-15)29(35)27-19(7-6-8-23(27)38-4)32(21,39-5)20-10-9-17-12-18-13-31(3,37)14-22(33)25(18)30(36)26(17)28(20)34/h6-10,12,15-16,34,36-37H,11,13-14H2,1-5H3/t15-,16+,31-,32?/m0/s1.
What are the key properties of (1R,3S)-5,9-dimethoxy-1,3-dimethyl-5-[(6S)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-3,4-dihydro-1H-benzo[g]isochromen-10-one?
(1R,3S)-5,9-dimethoxy-1,3-dimethyl-5-[(6S)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-3,4-dihydro-1H-benzo[g]isochromen-10-one has a molecular weight of 544.60 g/mol, XLogP of 4.72, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-5,9-dimethoxy-1,3-dimethyl-5-[(6S)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-3,4-dihydro-1H-benzo[g]isochromen-10-one is sourced from PubChem (CID 118720983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).