(3aS,5S,9bS)-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione

C12H10O5 — CID 25022766

IUPAC(3aS,5S,9bS)-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione
SMILESC[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)C=CC2=O
InChIInChI=1S/C12H10O5/c1-5-10-6(13)2-3-7(14)11(10)12-8(16-5)4-9(15)17-12/h2-3,5,8,12H,4H2,1H3/t5-,8-,12+/m0/s1
InChIKeyNQSKKMLGZKIGHQ-JUXRIQNQSA-N
MW234.21 g/mol
LogP0.09
Rot. Bonds

About (3aS,5S,9bS)-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione

(3aS,5S,9bS)-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione (PubChem CID 25022766) has the molecular formula C12H10O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is (3aS,5S,9bS)-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione.

Molecular Properties

Compound Name(3aS,5S,9bS)-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione
PubChem CID25022766
Molecular FormulaC12H10O5
Molecular Weight234.21 g/mol
Exact Mass234.05
IUPAC Name(3aS,5S,9bS)-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione
SMILESC[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)C=CC2=O
InChIInChI=1S/C12H10O5/c1-5-10-6(13)2-3-7(14)11(10)12-8(16-5)4-9(15)17-12/h2-3,5,8,12H,4H2,1H3/t5-,8-,12+/m0/s1
InChIKeyNQSKKMLGZKIGHQ-JUXRIQNQSA-N
XLogP0.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,5S,9bS)-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione with MolForge

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Related Compounds

(3aR,5R,9bR)-5-propyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione
CID 371285
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] acetate
CID 44567067
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] butanoate
CID 44567068
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] hexanoate
CID 44567069
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] octanoate
CID 44567073
7-Methoxy-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione
CID 44377729
[(4S,10E,11aR)-4-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate
CID 14137557
(6-Oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) hexanoate
CID 14237483
methyl 2-[(3aS,7aR)-2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl]acetate
CID 101122457
(4-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl)methyl acetate
CID 162968314
(3aR,5S,9bR)-5-propyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione
CID 134857250
(6-Oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) acetate
CID 14237481

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,9bS)-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione?
The IUPAC name of (3aS,5S,9bS)-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione (CID 25022766) is (3aS,5S,9bS)-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione.
What is the SMILES notation for (3aS,5S,9bS)-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione?
The canonical SMILES for (3aS,5S,9bS)-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione is C[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)C=CC2=O.
What is the InChIKey of (3aS,5S,9bS)-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione?
The InChIKey is NQSKKMLGZKIGHQ-JUXRIQNQSA-N. The full InChI is InChI=1S/C12H10O5/c1-5-10-6(13)2-3-7(14)11(10)12-8(16-5)4-9(15)17-12/h2-3,5,8,12H,4H2,1H3/t5-,8-,12+/m0/s1.
What are the key properties of (3aS,5S,9bS)-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione?
(3aS,5S,9bS)-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione has a molecular weight of 234.21 g/mol, XLogP of 0.09, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,9bS)-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione is sourced from PubChem (CID 25022766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).