(3S,4aR,10aR)-3,6,9-trihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione

C15H16O7 — CID 162623801

IUPAC(3S,4aR,10aR)-3,6,9-trihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione
SMILESCOc1cc(O)c2c(c1O)C(=O)[C@@H]1C[C@@](C)(O)OC[C@@H]1C2=O
InChIInChI=1S/C15H16O7/c1-15(20)4-6-7(5-22-15)13(18)10-8(16)3-9(21-2)14(19)11(10)12(6)17/h3,6-7,16,19-20H,4-5H2,1-2H3/t6-,7+,15+/m1/s1
InChIKeyQAZUIAWXSOSLDF-NVZATHNXSA-N
MW308.29 g/mol
LogP0.85
Rot. Bonds1

About (3S,4aR,10aR)-3,6,9-trihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione

(3S,4aR,10aR)-3,6,9-trihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione (PubChem CID 162623801) has the molecular formula C15H16O7 and a molecular weight of 308.29 g/mol. Its IUPAC name is (3S,4aR,10aR)-3,6,9-trihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione.

Molecular Properties

Compound Name(3S,4aR,10aR)-3,6,9-trihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione
PubChem CID162623801
Molecular FormulaC15H16O7
Molecular Weight308.29 g/mol
Exact Mass308.09
IUPAC Name(3S,4aR,10aR)-3,6,9-trihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione
SMILESCOc1cc(O)c2c(c1O)C(=O)[C@@H]1C[C@@](C)(O)OC[C@@H]1C2=O
InChIInChI=1S/C15H16O7/c1-15(20)4-6-7(5-22-15)13(18)10-8(16)3-9(21-2)14(19)11(10)12(6)17/h3,6-7,16,19-20H,4-5H2,1-2H3/t6-,7+,15+/m1/s1
InChIKeyQAZUIAWXSOSLDF-NVZATHNXSA-N
XLogP0.85
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4aR,10aR)-3,6,9-trihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione?
The IUPAC name of (3S,4aR,10aR)-3,6,9-trihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione (CID 162623801) is (3S,4aR,10aR)-3,6,9-trihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione.
What is the SMILES notation for (3S,4aR,10aR)-3,6,9-trihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione?
The canonical SMILES for (3S,4aR,10aR)-3,6,9-trihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione is COc1cc(O)c2c(c1O)C(=O)[C@@H]1C[C@@](C)(O)OC[C@@H]1C2=O.
What is the InChIKey of (3S,4aR,10aR)-3,6,9-trihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione?
The InChIKey is QAZUIAWXSOSLDF-NVZATHNXSA-N. The full InChI is InChI=1S/C15H16O7/c1-15(20)4-6-7(5-22-15)13(18)10-8(16)3-9(21-2)14(19)11(10)12(6)17/h3,6-7,16,19-20H,4-5H2,1-2H3/t6-,7+,15+/m1/s1.
What are the key properties of (3S,4aR,10aR)-3,6,9-trihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione?
(3S,4aR,10aR)-3,6,9-trihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione has a molecular weight of 308.29 g/mol, XLogP of 0.85, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,10aR)-3,6,9-trihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione is sourced from PubChem (CID 162623801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).