(3aS,4R,7aS)-4-hydroxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione

C10H12O4 — CID 142256101

IUPAC(3aS,4R,7aS)-4-hydroxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione
SMILESC[C@]12CC=C[C@@H](O)[C@@]1(C)C(=O)OC2=O
InChIInChI=1S/C10H12O4/c1-9-5-3-4-6(11)10(9,2)8(13)14-7(9)12/h3-4,6,11H,5H2,1-2H3/t6-,9-,10+/m1/s1
InChIKeyVEGCWJJDNWLXEG-DRTBCBBWSA-N
MW196.20 g/mol
LogP0.40
Rot. Bonds

About (3aS,4R,7aS)-4-hydroxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione

(3aS,4R,7aS)-4-hydroxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione (PubChem CID 142256101) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (3aS,4R,7aS)-4-hydroxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aS)-4-hydroxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione
PubChem CID142256101
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(3aS,4R,7aS)-4-hydroxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione
SMILESC[C@]12CC=C[C@@H](O)[C@@]1(C)C(=O)OC2=O
InChIInChI=1S/C10H12O4/c1-9-5-3-4-6(11)10(9,2)8(13)14-7(9)12/h3-4,6,11H,5H2,1-2H3/t6-,9-,10+/m1/s1
InChIKeyVEGCWJJDNWLXEG-DRTBCBBWSA-N
XLogP0.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,4R,7aS)-4-hydroxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione with MolForge

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Related Compounds

7-Oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylic acid, exo,exo-
CID 168841
Acetic acid 1,3-dioxo-1,3,3A,4,7,7A-hexahydro-isobenzofuran-4-YL ester
CID 272743
Endoxo-delta(4)-tetrahydrophthalic acid
CID 43154
exo-3,6-Epoxy-1,2,3,6-tetrahydrophthalic Acid
CID 11062103
7-Oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid, monomethyl ester
CID 549409
4-Hydroxy-3a,7a-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1(3H)-one
CID 41054
6-Oxabicyclo[3.2.1]oct-3-ene-1-carboxylic acid
CID 138040134
Rel-(1R,2S,3R,4S)-3-(methoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 10910479
Rel-(1S,2R,3S,4R)-3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 12515789
dimethyl (1S,2R)-3-hydroxycyclohex-4-ene-1,2-dicarboxylate
CID 57549775
(2R,3S)-3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 68030279
dimethyl (1S,2R,3S)-3-hydroxycyclohex-4-ene-1,2-dicarboxylate
CID 25224363

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-4-hydroxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione?
The IUPAC name of (3aS,4R,7aS)-4-hydroxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione (CID 142256101) is (3aS,4R,7aS)-4-hydroxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione.
What is the SMILES notation for (3aS,4R,7aS)-4-hydroxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione?
The canonical SMILES for (3aS,4R,7aS)-4-hydroxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione is C[C@]12CC=C[C@@H](O)[C@@]1(C)C(=O)OC2=O.
What is the InChIKey of (3aS,4R,7aS)-4-hydroxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione?
The InChIKey is VEGCWJJDNWLXEG-DRTBCBBWSA-N. The full InChI is InChI=1S/C10H12O4/c1-9-5-3-4-6(11)10(9,2)8(13)14-7(9)12/h3-4,6,11H,5H2,1-2H3/t6-,9-,10+/m1/s1.
What are the key properties of (3aS,4R,7aS)-4-hydroxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione?
(3aS,4R,7aS)-4-hydroxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione has a molecular weight of 196.20 g/mol, XLogP of 0.40, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-4-hydroxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 142256101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).