(1R,3R,4S)-4-hydroxy-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione

C12H14O5 — CID 12027165

IUPAC(1R,3R,4S)-4-hydroxy-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione
SMILESCOC1=CC(=O)C2=C(C1=O)[C@H](O)[C@@H](C)O[C@@H]2C
InChIInChI=1S/C12H14O5/c1-5-9-7(13)4-8(16-3)12(15)10(9)11(14)6(2)17-5/h4-6,11,14H,1-3H3/t5-,6-,11-/m1/s1
InChIKeyOUQPTAWGWUVPMJ-WHHMAUIRSA-N
MW238.24 g/mol
LogP0.13
Rot. Bonds1

About (1R,3R,4S)-4-hydroxy-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione

(1R,3R,4S)-4-hydroxy-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione (PubChem CID 12027165) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is (1R,3R,4S)-4-hydroxy-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione.

Molecular Properties

Compound Name(1R,3R,4S)-4-hydroxy-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione
PubChem CID12027165
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name(1R,3R,4S)-4-hydroxy-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione
SMILESCOC1=CC(=O)C2=C(C1=O)[C@H](O)[C@@H](C)O[C@@H]2C
InChIInChI=1S/C12H14O5/c1-5-9-7(13)4-8(16-3)12(15)10(9)11(14)6(2)17-5/h4-6,11,14H,1-3H3/t5-,6-,11-/m1/s1
InChIKeyOUQPTAWGWUVPMJ-WHHMAUIRSA-N
XLogP0.13
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-4-hydroxy-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione?
The IUPAC name of (1R,3R,4S)-4-hydroxy-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione (CID 12027165) is (1R,3R,4S)-4-hydroxy-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione.
What is the SMILES notation for (1R,3R,4S)-4-hydroxy-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione?
The canonical SMILES for (1R,3R,4S)-4-hydroxy-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione is COC1=CC(=O)C2=C(C1=O)[C@H](O)[C@@H](C)O[C@@H]2C.
What is the InChIKey of (1R,3R,4S)-4-hydroxy-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione?
The InChIKey is OUQPTAWGWUVPMJ-WHHMAUIRSA-N. The full InChI is InChI=1S/C12H14O5/c1-5-9-7(13)4-8(16-3)12(15)10(9)11(14)6(2)17-5/h4-6,11,14H,1-3H3/t5-,6-,11-/m1/s1.
What are the key properties of (1R,3R,4S)-4-hydroxy-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione?
(1R,3R,4S)-4-hydroxy-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione has a molecular weight of 238.24 g/mol, XLogP of 0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-4-hydroxy-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione is sourced from PubChem (CID 12027165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).