[6-(4-acetyloxy-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate

C36H38O12 — CID 75971727

IUPAC[6-(4-acetyloxy-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate
SMILESCOc1cc(OC)c2c(O)c3c(c(-c4c(OC)cc(OC)c5c(O)c6c(cc45)C(OC(C)=O)C(C)OC6)c2c1)C(OC(C)=O)C(C)OC3
InChIInChI=1S/C36H38O12/c1-15-35(47-17(3)37)20-11-22-28(26(43-7)12-27(44-8)30(22)33(39)23(20)13-45-15)31-21-9-19(41-5)10-25(42-6)29(21)34(40)24-14-46-16(2)36(32(24)31)48-18(4)38/h9-12,15-16,35-36,39-40H,13-14H2,1-8H3
InChIKeyJCDFFJNDAXRABU-UHFFFAOYSA-N
MW662.69 g/mol
LogP6.15
Rot. Bonds7

About [6-(4-acetyloxy-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate

[6-(4-acetyloxy-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate (PubChem CID 75971727) has the molecular formula C36H38O12 and a molecular weight of 662.69 g/mol. Its IUPAC name is [6-(4-acetyloxy-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate.

Molecular Properties

Compound Name[6-(4-acetyloxy-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate
PubChem CID75971727
Molecular FormulaC36H38O12
Molecular Weight662.69 g/mol
Exact Mass662.24
IUPAC Name[6-(4-acetyloxy-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate
SMILESCOc1cc(OC)c2c(O)c3c(c(-c4c(OC)cc(OC)c5c(O)c6c(cc45)C(OC(C)=O)C(C)OC6)c2c1)C(OC(C)=O)C(C)OC3
InChIInChI=1S/C36H38O12/c1-15-35(47-17(3)37)20-11-22-28(26(43-7)12-27(44-8)30(22)33(39)23(20)13-45-15)31-21-9-19(41-5)10-25(42-6)29(21)34(40)24-14-46-16(2)36(32(24)31)48-18(4)38/h9-12,15-16,35-36,39-40H,13-14H2,1-8H3
InChIKeyJCDFFJNDAXRABU-UHFFFAOYSA-N
XLogP6.15
TPSA148.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.69
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [6-(4-acetyloxy-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(4-acetyloxy-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate?
The IUPAC name of [6-(4-acetyloxy-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate (CID 75971727) is [6-(4-acetyloxy-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate.
What is the SMILES notation for [6-(4-acetyloxy-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate?
The canonical SMILES for [6-(4-acetyloxy-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate is COc1cc(OC)c2c(O)c3c(c(-c4c(OC)cc(OC)c5c(O)c6c(cc45)C(OC(C)=O)C(C)OC6)c2c1)C(OC(C)=O)C(C)OC3.
What is the InChIKey of [6-(4-acetyloxy-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate?
The InChIKey is JCDFFJNDAXRABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38O12/c1-15-35(47-17(3)37)20-11-22-28(26(43-7)12-27(44-8)30(22)33(39)23(20)13-45-15)31-21-9-19(41-5)10-25(42-6)29(21)34(40)24-14-46-16(2)36(32(24)31)48-18(4)38/h9-12,15-16,35-36,39-40H,13-14H2,1-8H3.
What are the key properties of [6-(4-acetyloxy-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate?
[6-(4-acetyloxy-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate has a molecular weight of 662.69 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-acetyloxy-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate is sourced from PubChem (CID 75971727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).