(3S,4S)-5-[(3S,4S)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol

C32H34O10 — CID 10257591

IUPAC(3S,4S)-5-[(3S,4S)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol
SMILESCOc1cc(OC)c2c(O)c3c(c(-c4c5c(c(O)c6c(OC)cc(OC)cc46)CO[C@@H](C)[C@H]5O)c2c1)[C@H](O)[C@H](C)OC3
InChIInChI=1S/C32H34O10/c1-13-29(33)27-19(11-41-13)31(35)23-17(7-15(37-3)9-21(23)39-5)25(27)26-18-8-16(38-4)10-22(40-6)24(18)32(36)20-12-42-14(2)30(34)28(20)26/h7-10,13-14,29-30,33-36H,11-12H2,1-6H3/t13-,14-,29+,30+/m0/s1
InChIKeyAVAQRWVGWWNBIN-CUAUGLLKSA-N
MW578.61 g/mol
LogP5.01
Rot. Bonds5

About (3S,4S)-5-[(3S,4S)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol

(3S,4S)-5-[(3S,4S)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol (PubChem CID 10257591) has the molecular formula C32H34O10 and a molecular weight of 578.61 g/mol. Its IUPAC name is (3S,4S)-5-[(3S,4S)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol.

Molecular Properties

Compound Name(3S,4S)-5-[(3S,4S)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol
PubChem CID10257591
Molecular FormulaC32H34O10
Molecular Weight578.61 g/mol
Exact Mass578.22
IUPAC Name(3S,4S)-5-[(3S,4S)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol
SMILESCOc1cc(OC)c2c(O)c3c(c(-c4c5c(c(O)c6c(OC)cc(OC)cc46)CO[C@@H](C)[C@H]5O)c2c1)[C@H](O)[C@H](C)OC3
InChIInChI=1S/C32H34O10/c1-13-29(33)27-19(11-41-13)31(35)23-17(7-15(37-3)9-21(23)39-5)25(27)26-18-8-16(38-4)10-22(40-6)24(18)32(36)20-12-42-14(2)30(34)28(20)26/h7-10,13-14,29-30,33-36H,11-12H2,1-6H3/t13-,14-,29+,30+/m0/s1
InChIKeyAVAQRWVGWWNBIN-CUAUGLLKSA-N
XLogP5.01
TPSA136.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.61
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3S,4S)-5-[(3S,4S)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-5-[(3S,4S)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol?
The IUPAC name of (3S,4S)-5-[(3S,4S)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol (CID 10257591) is (3S,4S)-5-[(3S,4S)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol.
What is the SMILES notation for (3S,4S)-5-[(3S,4S)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol?
The canonical SMILES for (3S,4S)-5-[(3S,4S)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol is COc1cc(OC)c2c(O)c3c(c(-c4c5c(c(O)c6c(OC)cc(OC)cc46)CO[C@@H](C)[C@H]5O)c2c1)[C@H](O)[C@H](C)OC3.
What is the InChIKey of (3S,4S)-5-[(3S,4S)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol?
The InChIKey is AVAQRWVGWWNBIN-CUAUGLLKSA-N. The full InChI is InChI=1S/C32H34O10/c1-13-29(33)27-19(11-41-13)31(35)23-17(7-15(37-3)9-21(23)39-5)25(27)26-18-8-16(38-4)10-22(40-6)24(18)32(36)20-12-42-14(2)30(34)28(20)26/h7-10,13-14,29-30,33-36H,11-12H2,1-6H3/t13-,14-,29+,30+/m0/s1.
What are the key properties of (3S,4S)-5-[(3S,4S)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol?
(3S,4S)-5-[(3S,4S)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol has a molecular weight of 578.61 g/mol, XLogP of 5.01, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-5-[(3S,4S)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol is sourced from PubChem (CID 10257591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).