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

C33H34O9 — CID 163116486

IUPAC5,7,9-trimethoxy-1,3-dimethyl-5-(1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-3,4-dihydro-1H-benzo[g]isochromen-10-one
SMILESCOc1cc(OC)c2c(c1)C(OC)(c1ccc3cc4c(c(O)c3c1O)C(=O)CC(C)(O)C4)C1=C(C2=O)C(C)OC(C)C1
InChIInChI=1S/C33H34O9/c1-15-9-21-25(16(2)42-15)30(36)28-22(11-19(39-4)12-24(28)40-5)33(21,41-6)20-8-7-17-10-18-13-32(3,38)14-23(34)26(18)31(37)27(17)29(20)35/h7-8,10-12,15-16,35,37-38H,9,13-14H2,1-6H3
InChIKeyDYUXKCKATXCWCU-UHFFFAOYSA-N
MW574.63 g/mol
LogP4.73
Rot. Bonds4

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

5,7,9-trimethoxy-1,3-dimethyl-5-(1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-3,4-dihydro-1H-benzo[g]isochromen-10-one (PubChem CID 163116486) has the molecular formula C33H34O9 and a molecular weight of 574.63 g/mol. Its IUPAC name is 5,7,9-trimethoxy-1,3-dimethyl-5-(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 Name5,7,9-trimethoxy-1,3-dimethyl-5-(1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-3,4-dihydro-1H-benzo[g]isochromen-10-one
PubChem CID163116486
Molecular FormulaC33H34O9
Molecular Weight574.63 g/mol
Exact Mass574.22
IUPAC Name5,7,9-trimethoxy-1,3-dimethyl-5-(1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-3,4-dihydro-1H-benzo[g]isochromen-10-one
SMILESCOc1cc(OC)c2c(c1)C(OC)(c1ccc3cc4c(c(O)c3c1O)C(=O)CC(C)(O)C4)C1=C(C2=O)C(C)OC(C)C1
InChIInChI=1S/C33H34O9/c1-15-9-21-25(16(2)42-15)30(36)28-22(11-19(39-4)12-24(28)40-5)33(21,41-6)20-8-7-17-10-18-13-32(3,38)14-23(34)26(18)31(37)27(17)29(20)35/h7-8,10-12,15-16,35,37-38H,9,13-14H2,1-6H3
InChIKeyDYUXKCKATXCWCU-UHFFFAOYSA-N
XLogP4.73
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.63
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5,7,9-trimethoxy-1,3-dimethyl-5-(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 5,7,9-trimethoxy-1,3-dimethyl-5-(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 5,7,9-trimethoxy-1,3-dimethyl-5-(1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-3,4-dihydro-1H-benzo[g]isochromen-10-one (CID 163116486) is 5,7,9-trimethoxy-1,3-dimethyl-5-(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 5,7,9-trimethoxy-1,3-dimethyl-5-(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 5,7,9-trimethoxy-1,3-dimethyl-5-(1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-3,4-dihydro-1H-benzo[g]isochromen-10-one is COc1cc(OC)c2c(c1)C(OC)(c1ccc3cc4c(c(O)c3c1O)C(=O)CC(C)(O)C4)C1=C(C2=O)C(C)OC(C)C1.
What is the InChIKey of 5,7,9-trimethoxy-1,3-dimethyl-5-(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 DYUXKCKATXCWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34O9/c1-15-9-21-25(16(2)42-15)30(36)28-22(11-19(39-4)12-24(28)40-5)33(21,41-6)20-8-7-17-10-18-13-32(3,38)14-23(34)26(18)31(37)27(17)29(20)35/h7-8,10-12,15-16,35,37-38H,9,13-14H2,1-6H3.
What are the key properties of 5,7,9-trimethoxy-1,3-dimethyl-5-(1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-3,4-dihydro-1H-benzo[g]isochromen-10-one?
5,7,9-trimethoxy-1,3-dimethyl-5-(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 574.63 g/mol, XLogP of 4.73, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,9-trimethoxy-1,3-dimethyl-5-(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 163116486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).