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

C10H10O4 — CID 23244154

IUPAC(3S,4S)-4-hydroxy-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione
SMILESC[C@@H]1OCC2=C(C(=O)C=CC2=O)[C@@H]1O
InChIInChI=1S/C10H10O4/c1-5-10(13)9-6(4-14-5)7(11)2-3-8(9)12/h2-3,5,10,13H,4H2,1H3/t5-,10+/m0/s1
InChIKeyYWRSZXXHXKZGTO-XUOSJQGZSA-N
MW194.19 g/mol
LogP-0.23
Rot. Bonds

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

(3S,4S)-4-hydroxy-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione (PubChem CID 23244154) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is (3S,4S)-4-hydroxy-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione.

Molecular Properties

Compound Name(3S,4S)-4-hydroxy-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione
PubChem CID23244154
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name(3S,4S)-4-hydroxy-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione
SMILESC[C@@H]1OCC2=C(C(=O)C=CC2=O)[C@@H]1O
InChIInChI=1S/C10H10O4/c1-5-10(13)9-6(4-14-5)7(11)2-3-8(9)12/h2-3,5,10,13H,4H2,1H3/t5-,10+/m0/s1
InChIKeyYWRSZXXHXKZGTO-XUOSJQGZSA-N
XLogP-0.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione?
The IUPAC name of (3S,4S)-4-hydroxy-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione (CID 23244154) is (3S,4S)-4-hydroxy-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione.
What is the SMILES notation for (3S,4S)-4-hydroxy-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione?
The canonical SMILES for (3S,4S)-4-hydroxy-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione is C[C@@H]1OCC2=C(C(=O)C=CC2=O)[C@@H]1O.
What is the InChIKey of (3S,4S)-4-hydroxy-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione?
The InChIKey is YWRSZXXHXKZGTO-XUOSJQGZSA-N. The full InChI is InChI=1S/C10H10O4/c1-5-10(13)9-6(4-14-5)7(11)2-3-8(9)12/h2-3,5,10,13H,4H2,1H3/t5-,10+/m0/s1.
What are the key properties of (3S,4S)-4-hydroxy-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione?
(3S,4S)-4-hydroxy-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione has a molecular weight of 194.19 g/mol, XLogP of -0.23, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-hydroxy-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione is sourced from PubChem (CID 23244154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).