(1R,3S)-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

C16H16O4 — CID 10166

IUPAC(1R,3S)-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
SMILESCOc1cccc2c1C(=O)C1=C(C[C@H](C)O[C@@H]1C)C2=O
InChIInChI=1S/C16H16O4/c1-8-7-11-13(9(2)20-8)16(18)14-10(15(11)17)5-4-6-12(14)19-3/h4-6,8-9H,7H2,1-3H3/t8-,9+/m0/s1
InChIKeyIAJIIJBMBCZPSW-DTWKUNHWSA-N
MW272.30 g/mol
LogP2.57
Rot. Bonds1

About (1R,3S)-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

(1R,3S)-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione (PubChem CID 10166) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is (1R,3S)-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione.

Molecular Properties

Compound Name(1R,3S)-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
PubChem CID10166
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name(1R,3S)-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
SMILESCOc1cccc2c1C(=O)C1=C(C[C@H](C)O[C@@H]1C)C2=O
InChIInChI=1S/C16H16O4/c1-8-7-11-13(9(2)20-8)16(18)14-10(15(11)17)5-4-6-12(14)19-3/h4-6,8-9H,7H2,1-3H3/t8-,9+/m0/s1
InChIKeyIAJIIJBMBCZPSW-DTWKUNHWSA-N
XLogP2.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The IUPAC name of (1R,3S)-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione (CID 10166) is (1R,3S)-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione.
What is the SMILES notation for (1R,3S)-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The canonical SMILES for (1R,3S)-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione is COc1cccc2c1C(=O)C1=C(C[C@H](C)O[C@@H]1C)C2=O.
What is the InChIKey of (1R,3S)-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The InChIKey is IAJIIJBMBCZPSW-DTWKUNHWSA-N. The full InChI is InChI=1S/C16H16O4/c1-8-7-11-13(9(2)20-8)16(18)14-10(15(11)17)5-4-6-12(14)19-3/h4-6,8-9H,7H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of (1R,3S)-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
(1R,3S)-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione has a molecular weight of 272.30 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione is sourced from PubChem (CID 10166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).