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

C15H14O4 — CID 102140355

IUPAC(3S)-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
SMILESCOc1cccc2c1C(=O)C1=C(C[C@H](C)OC1)C2=O
InChIInChI=1S/C15H14O4/c1-8-6-10-11(7-19-8)15(17)13-9(14(10)16)4-3-5-12(13)18-2/h3-5,8H,6-7H2,1-2H3/t8-/m0/s1
InChIKeyGXEUQGITWGZUCM-QMMMGPOBSA-N
MW258.27 g/mol
LogP2.18
Rot. Bonds1

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

(3S)-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione (PubChem CID 102140355) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is (3S)-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione.

Molecular Properties

Compound Name(3S)-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
PubChem CID102140355
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name(3S)-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
SMILESCOc1cccc2c1C(=O)C1=C(C[C@H](C)OC1)C2=O
InChIInChI=1S/C15H14O4/c1-8-6-10-11(7-19-8)15(17)13-9(14(10)16)4-3-5-12(13)18-2/h3-5,8H,6-7H2,1-2H3/t8-/m0/s1
InChIKeyGXEUQGITWGZUCM-QMMMGPOBSA-N
XLogP2.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 75274611
(3S)-7,9-dimethoxy-3,6-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 170989882
1,5-dimethoxyfluoren-9-one
CID 19594782
(3S)-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 25033914
(2R)-5-methoxy-2-(3-methylbut-2-en-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
CID 44584420
5-methoxy-2-(5-methoxy-3-methyl-1,4-dioxonaphthalen-2-yl)-3-methylnaphthalene-1,4-dione
CID 633617
5-methoxytetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),4(9),5,7,13-pentaene-3,10-dione
CID 85139008
methyl 2-[(1R,3R)-6-methoxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 10088004
dimethyl 5-methoxy-1,4-dioxonaphthalene-2,3-dicarboxylate
CID 10470278
(2S)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one
CID 155907329
(2R)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one
CID 5316661
1-methoxy-5-prop-2-enoxyanthracene-9,10-dione
CID 100970619

Frequently Asked Questions

What is the IUPAC name of (3S)-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The IUPAC name of (3S)-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione (CID 102140355) is (3S)-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione.
What is the SMILES notation for (3S)-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The canonical SMILES for (3S)-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione is COc1cccc2c1C(=O)C1=C(C[C@H](C)OC1)C2=O.
What is the InChIKey of (3S)-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The InChIKey is GXEUQGITWGZUCM-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H14O4/c1-8-6-10-11(7-19-8)15(17)13-9(14(10)16)4-3-5-12(13)18-2/h3-5,8H,6-7H2,1-2H3/t8-/m0/s1.
What are the key properties of (3S)-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
(3S)-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione has a molecular weight of 258.27 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione is sourced from PubChem (CID 102140355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).