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

C11H12O5 — CID 23244155

IUPAC(3S,4S)-4-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione
SMILESCOC1=CC(=O)C2=C(C1=O)[C@H](O)[C@H](C)OC2
InChIInChI=1S/C11H12O5/c1-5-10(13)9-6(4-16-5)7(12)3-8(15-2)11(9)14/h3,5,10,13H,4H2,1-2H3/t5-,10+/m0/s1
InChIKeyBQENSOQYNWAMCH-XUOSJQGZSA-N
MW224.21 g/mol
LogP-0.26
Rot. Bonds1

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

(3S,4S)-4-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione (PubChem CID 23244155) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is (3S,4S)-4-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione.

Molecular Properties

Compound Name(3S,4S)-4-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione
PubChem CID23244155
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name(3S,4S)-4-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione
SMILESCOC1=CC(=O)C2=C(C1=O)[C@H](O)[C@H](C)OC2
InChIInChI=1S/C11H12O5/c1-5-10(13)9-6(4-16-5)7(12)3-8(15-2)11(9)14/h3,5,10,13H,4H2,1-2H3/t5-,10+/m0/s1
InChIKeyBQENSOQYNWAMCH-XUOSJQGZSA-N
XLogP-0.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 5-0.26
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 (3S,4S)-4-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione?
The IUPAC name of (3S,4S)-4-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione (CID 23244155) is (3S,4S)-4-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione.
What is the SMILES notation for (3S,4S)-4-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione?
The canonical SMILES for (3S,4S)-4-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione is COC1=CC(=O)C2=C(C1=O)[C@H](O)[C@H](C)OC2.
What is the InChIKey of (3S,4S)-4-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione?
The InChIKey is BQENSOQYNWAMCH-XUOSJQGZSA-N. The full InChI is InChI=1S/C11H12O5/c1-5-10(13)9-6(4-16-5)7(12)3-8(15-2)11(9)14/h3,5,10,13H,4H2,1-2H3/t5-,10+/m0/s1.
What are the key properties of (3S,4S)-4-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione?
(3S,4S)-4-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione has a molecular weight of 224.21 g/mol, XLogP of -0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione is sourced from PubChem (CID 23244155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).