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

C11H12O4 — CID 15331011

IUPAC(1S,3S,4R)-4-hydroxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione
SMILESC[C@@H]1O[C@@H](C)[C@H](O)C2=C1C(=O)C=CC2=O
InChIInChI=1S/C11H12O4/c1-5-9-7(12)3-4-8(13)10(9)11(14)6(2)15-5/h3-6,11,14H,1-2H3/t5-,6-,11-/m0/s1
InChIKeyHSIIBIYKFWINAF-BVMVBECYSA-N
MW208.21 g/mol
LogP0.16
Rot. Bonds

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

(1S,3S,4R)-4-hydroxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione (PubChem CID 15331011) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is (1S,3S,4R)-4-hydroxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione.

Molecular Properties

Compound Name(1S,3S,4R)-4-hydroxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione
PubChem CID15331011
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(1S,3S,4R)-4-hydroxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione
SMILESC[C@@H]1O[C@@H](C)[C@H](O)C2=C1C(=O)C=CC2=O
InChIInChI=1S/C11H12O4/c1-5-9-7(12)3-4-8(13)10(9)11(14)6(2)15-5/h3-6,11,14H,1-2H3/t5-,6-,11-/m0/s1
InChIKeyHSIIBIYKFWINAF-BVMVBECYSA-N
XLogP0.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.16
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 (1S,3S,4R)-4-hydroxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione?
The IUPAC name of (1S,3S,4R)-4-hydroxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione (CID 15331011) is (1S,3S,4R)-4-hydroxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione.
What is the SMILES notation for (1S,3S,4R)-4-hydroxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione?
The canonical SMILES for (1S,3S,4R)-4-hydroxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione is C[C@@H]1O[C@@H](C)[C@H](O)C2=C1C(=O)C=CC2=O.
What is the InChIKey of (1S,3S,4R)-4-hydroxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione?
The InChIKey is HSIIBIYKFWINAF-BVMVBECYSA-N. The full InChI is InChI=1S/C11H12O4/c1-5-9-7(12)3-4-8(13)10(9)11(14)6(2)15-5/h3-6,11,14H,1-2H3/t5-,6-,11-/m0/s1.
What are the key properties of (1S,3S,4R)-4-hydroxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione?
(1S,3S,4R)-4-hydroxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione has a molecular weight of 208.21 g/mol, XLogP of 0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-4-hydroxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione is sourced from PubChem (CID 15331011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).