(3aR,7aS)-5-phenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

C14H12O3 — CID 98116545

IUPAC(3aR,7aS)-5-phenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)[C@@H]2CC(c3ccccc3)=CC[C@H]12
InChIInChI=1S/C14H12O3/c15-13-11-7-6-10(8-12(11)14(16)17-13)9-4-2-1-3-5-9/h1-6,11-12H,7-8H2/t11-,12+/m0/s1
InChIKeyJKYWPOLMZPJQML-NWDGAFQWSA-N
MW228.25 g/mol
LogP2.18
Rot. Bonds1

About (3aR,7aS)-5-phenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

(3aR,7aS)-5-phenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 98116545) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is (3aR,7aS)-5-phenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-5-phenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID98116545
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Name(3aR,7aS)-5-phenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)[C@@H]2CC(c3ccccc3)=CC[C@H]12
InChIInChI=1S/C14H12O3/c15-13-11-7-6-10(8-12(11)14(16)17-13)9-4-2-1-3-5-9/h1-6,11-12H,7-8H2/t11-,12+/m0/s1
InChIKeyJKYWPOLMZPJQML-NWDGAFQWSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,7aS)-5-phenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione with MolForge

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Related Compounds

(10E,14E)-11,14-diphenyl-5-oxatricyclo[7.6.0.03,7]pentadeca-1(9),10,14-triene-4,6-dione
CID 101391492
5-propan-2-yl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 556585
6-methyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[c]furan-1,3-dione
CID 130427167
5-(3-aminophenyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 75162882
3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;phthalic acid
CID 160620159
(4E)-7-benzoyl-5-phenyl-2,3,6,7-tetrahydrooxocin-8-one
CID 135066563
5-(dimethoxymethylsilyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 123595978
(1R,6S)-6-(2,4-dichlorophenyl)-3-phenylcyclohex-3-en-1-amine
CID 68769709
(5E)-8-acetyl-6-phenyl-3,4,7,8-tetrahydro-2H-oxonin-9-one
CID 135069444
6-(2,4-dichlorophenyl)-3-phenylcyclohex-3-en-1-amine
CID 68769713
(9aR)-7-phenyl-3,6,9,9a-tetrahydroquinolizin-4-one
CID 122205849
(3aR,7aR)-5,6-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 98042897

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-phenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of (3aR,7aS)-5-phenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (CID 98116545) is (3aR,7aS)-5-phenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for (3aR,7aS)-5-phenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for (3aR,7aS)-5-phenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is O=C1OC(=O)[C@@H]2CC(c3ccccc3)=CC[C@H]12.
What is the InChIKey of (3aR,7aS)-5-phenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is JKYWPOLMZPJQML-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H12O3/c15-13-11-7-6-10(8-12(11)14(16)17-13)9-4-2-1-3-5-9/h1-6,11-12H,7-8H2/t11-,12+/m0/s1.
What are the key properties of (3aR,7aS)-5-phenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
(3aR,7aS)-5-phenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 228.25 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-phenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 98116545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).