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

C15H14O4 — CID 46228186

IUPAC(1R,3S)-9-hydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
SMILESC[C@H]1CC2=C(C(=O)c3c(O)cccc3C2=O)[C@@H](C)O1
InChIInChI=1S/C15H14O4/c1-7-6-10-12(8(2)19-7)15(18)13-9(14(10)17)4-3-5-11(13)16/h3-5,7-8,16H,6H2,1-2H3/t7-,8+/m0/s1
InChIKeyPPEBHGFEKAUPBT-JGVFFNPUSA-N
MW258.27 g/mol
LogP2.27
Rot. Bonds

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

(1R,3S)-9-hydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione (PubChem CID 46228186) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is (1R,3S)-9-hydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione.

Molecular Properties

Compound Name(1R,3S)-9-hydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
PubChem CID46228186
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name(1R,3S)-9-hydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
SMILESC[C@H]1CC2=C(C(=O)c3c(O)cccc3C2=O)[C@@H](C)O1
InChIInChI=1S/C15H14O4/c1-7-6-10-12(8(2)19-7)15(18)13-9(14(10)17)4-3-5-11(13)16/h3-5,7-8,16H,6H2,1-2H3/t7-,8+/m0/s1
InChIKeyPPEBHGFEKAUPBT-JGVFFNPUSA-N
XLogP2.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.27
H-Bond Donors ≤ 51
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-hydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The IUPAC name of (1R,3S)-9-hydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione (CID 46228186) is (1R,3S)-9-hydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione.
What is the SMILES notation for (1R,3S)-9-hydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The canonical SMILES for (1R,3S)-9-hydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione is C[C@H]1CC2=C(C(=O)c3c(O)cccc3C2=O)[C@@H](C)O1.
What is the InChIKey of (1R,3S)-9-hydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The InChIKey is PPEBHGFEKAUPBT-JGVFFNPUSA-N. The full InChI is InChI=1S/C15H14O4/c1-7-6-10-12(8(2)19-7)15(18)13-9(14(10)17)4-3-5-11(13)16/h3-5,7-8,16H,6H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of (1R,3S)-9-hydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
(1R,3S)-9-hydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione has a molecular weight of 258.27 g/mol, XLogP of 2.27, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-9-hydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione is sourced from PubChem (CID 46228186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).