(1R,3R)-1,3-dimethyl-1H-isochromene-4,5,8-trione

C11H10O4 — CID 10081699

IUPAC(1R,3R)-1,3-dimethyl-1H-isochromene-4,5,8-trione
SMILESC[C@H]1O[C@H](C)C2=C(C(=O)C=CC2=O)C1=O
InChIInChI=1S/C11H10O4/c1-5-9-7(12)3-4-8(13)10(9)11(14)6(2)15-5/h3-6H,1-2H3/t5-,6-/m1/s1
InChIKeyASDZATWDOZCWNR-PHDIDXHHSA-N
MW206.20 g/mol
LogP0.37
Rot. Bonds

About (1R,3R)-1,3-dimethyl-1H-isochromene-4,5,8-trione

(1R,3R)-1,3-dimethyl-1H-isochromene-4,5,8-trione (PubChem CID 10081699) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is (1R,3R)-1,3-dimethyl-1H-isochromene-4,5,8-trione.

Molecular Properties

Compound Name(1R,3R)-1,3-dimethyl-1H-isochromene-4,5,8-trione
PubChem CID10081699
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name(1R,3R)-1,3-dimethyl-1H-isochromene-4,5,8-trione
SMILESC[C@H]1O[C@H](C)C2=C(C(=O)C=CC2=O)C1=O
InChIInChI=1S/C11H10O4/c1-5-9-7(12)3-4-8(13)10(9)11(14)6(2)15-5/h3-6H,1-2H3/t5-,6-/m1/s1
InChIKeyASDZATWDOZCWNR-PHDIDXHHSA-N
XLogP0.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1,3-dimethyl-1H-isochromene-4,5,8-trione?
The IUPAC name of (1R,3R)-1,3-dimethyl-1H-isochromene-4,5,8-trione (CID 10081699) is (1R,3R)-1,3-dimethyl-1H-isochromene-4,5,8-trione.
What is the SMILES notation for (1R,3R)-1,3-dimethyl-1H-isochromene-4,5,8-trione?
The canonical SMILES for (1R,3R)-1,3-dimethyl-1H-isochromene-4,5,8-trione is C[C@H]1O[C@H](C)C2=C(C(=O)C=CC2=O)C1=O.
What is the InChIKey of (1R,3R)-1,3-dimethyl-1H-isochromene-4,5,8-trione?
The InChIKey is ASDZATWDOZCWNR-PHDIDXHHSA-N. The full InChI is InChI=1S/C11H10O4/c1-5-9-7(12)3-4-8(13)10(9)11(14)6(2)15-5/h3-6H,1-2H3/t5-,6-/m1/s1.
What are the key properties of (1R,3R)-1,3-dimethyl-1H-isochromene-4,5,8-trione?
(1R,3R)-1,3-dimethyl-1H-isochromene-4,5,8-trione has a molecular weight of 206.20 g/mol, XLogP of 0.37, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1,3-dimethyl-1H-isochromene-4,5,8-trione is sourced from PubChem (CID 10081699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).