(3S,4R)-5,10-dihydroxy-4,7-dimethoxy-3-methyl-3,4-dihydrobenzo[g]isochromene-1,6,9-trione

C16H14O8 — CID 132520043

IUPAC(3S,4R)-5,10-dihydroxy-4,7-dimethoxy-3-methyl-3,4-dihydrobenzo[g]isochromene-1,6,9-trione
SMILESCOC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H](OC)[C@H](C)OC3=O
InChIInChI=1S/C16H14O8/c1-5-15(23-3)10-11(16(21)24-5)13(19)8-6(17)4-7(22-2)12(18)9(8)14(10)20/h4-5,15,19-20H,1-3H3/t5-,15-/m0/s1
InChIKeyWPHIVUBMBWBSCK-SPHRHWQCSA-N
MW334.28 g/mol
LogP1.25
Rot. Bonds2

About (3S,4R)-5,10-dihydroxy-4,7-dimethoxy-3-methyl-3,4-dihydrobenzo[g]isochromene-1,6,9-trione

(3S,4R)-5,10-dihydroxy-4,7-dimethoxy-3-methyl-3,4-dihydrobenzo[g]isochromene-1,6,9-trione (PubChem CID 132520043) has the molecular formula C16H14O8 and a molecular weight of 334.28 g/mol. Its IUPAC name is (3S,4R)-5,10-dihydroxy-4,7-dimethoxy-3-methyl-3,4-dihydrobenzo[g]isochromene-1,6,9-trione.

Molecular Properties

Compound Name(3S,4R)-5,10-dihydroxy-4,7-dimethoxy-3-methyl-3,4-dihydrobenzo[g]isochromene-1,6,9-trione
PubChem CID132520043
Molecular FormulaC16H14O8
Molecular Weight334.28 g/mol
Exact Mass334.07
IUPAC Name(3S,4R)-5,10-dihydroxy-4,7-dimethoxy-3-methyl-3,4-dihydrobenzo[g]isochromene-1,6,9-trione
SMILESCOC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H](OC)[C@H](C)OC3=O
InChIInChI=1S/C16H14O8/c1-5-15(23-3)10-11(16(21)24-5)13(19)8-6(17)4-7(22-2)12(18)9(8)14(10)20/h4-5,15,19-20H,1-3H3/t5-,15-/m0/s1
InChIKeyWPHIVUBMBWBSCK-SPHRHWQCSA-N
XLogP1.25
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-5,10-dihydroxy-4,7-dimethoxy-3-methyl-3,4-dihydrobenzo[g]isochromene-1,6,9-trione?
The IUPAC name of (3S,4R)-5,10-dihydroxy-4,7-dimethoxy-3-methyl-3,4-dihydrobenzo[g]isochromene-1,6,9-trione (CID 132520043) is (3S,4R)-5,10-dihydroxy-4,7-dimethoxy-3-methyl-3,4-dihydrobenzo[g]isochromene-1,6,9-trione.
What is the SMILES notation for (3S,4R)-5,10-dihydroxy-4,7-dimethoxy-3-methyl-3,4-dihydrobenzo[g]isochromene-1,6,9-trione?
The canonical SMILES for (3S,4R)-5,10-dihydroxy-4,7-dimethoxy-3-methyl-3,4-dihydrobenzo[g]isochromene-1,6,9-trione is COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H](OC)[C@H](C)OC3=O.
What is the InChIKey of (3S,4R)-5,10-dihydroxy-4,7-dimethoxy-3-methyl-3,4-dihydrobenzo[g]isochromene-1,6,9-trione?
The InChIKey is WPHIVUBMBWBSCK-SPHRHWQCSA-N. The full InChI is InChI=1S/C16H14O8/c1-5-15(23-3)10-11(16(21)24-5)13(19)8-6(17)4-7(22-2)12(18)9(8)14(10)20/h4-5,15,19-20H,1-3H3/t5-,15-/m0/s1.
What are the key properties of (3S,4R)-5,10-dihydroxy-4,7-dimethoxy-3-methyl-3,4-dihydrobenzo[g]isochromene-1,6,9-trione?
(3S,4R)-5,10-dihydroxy-4,7-dimethoxy-3-methyl-3,4-dihydrobenzo[g]isochromene-1,6,9-trione has a molecular weight of 334.28 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-5,10-dihydroxy-4,7-dimethoxy-3-methyl-3,4-dihydrobenzo[g]isochromene-1,6,9-trione is sourced from PubChem (CID 132520043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).