(3aR,6S,7aR)-6-methyl-6-phenyl-4,5,7,7a-tetrahydro-3aH-2-benzofuran-1,3-dione

C15H16O3 — CID 98319243

IUPAC(3aR,6S,7aR)-6-methyl-6-phenyl-4,5,7,7a-tetrahydro-3aH-2-benzofuran-1,3-dione
SMILESC[C@]1(c2ccccc2)CC[C@H]2C(=O)OC(=O)[C@@H]2C1
InChIInChI=1S/C15H16O3/c1-15(10-5-3-2-4-6-10)8-7-11-12(9-15)14(17)18-13(11)16/h2-6,11-12H,7-9H2,1H3/t11-,12-,15+/m1/s1
InChIKeyFHXWBKINEAZKEX-JMSVASOKSA-N
MW244.29 g/mol
LogP2.44
Rot. Bonds1

About (3aR,6S,7aR)-6-methyl-6-phenyl-4,5,7,7a-tetrahydro-3aH-2-benzofuran-1,3-dione

(3aR,6S,7aR)-6-methyl-6-phenyl-4,5,7,7a-tetrahydro-3aH-2-benzofuran-1,3-dione (PubChem CID 98319243) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (3aR,6S,7aR)-6-methyl-6-phenyl-4,5,7,7a-tetrahydro-3aH-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name(3aR,6S,7aR)-6-methyl-6-phenyl-4,5,7,7a-tetrahydro-3aH-2-benzofuran-1,3-dione
PubChem CID98319243
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(3aR,6S,7aR)-6-methyl-6-phenyl-4,5,7,7a-tetrahydro-3aH-2-benzofuran-1,3-dione
SMILESC[C@]1(c2ccccc2)CC[C@H]2C(=O)OC(=O)[C@@H]2C1
InChIInChI=1S/C15H16O3/c1-15(10-5-3-2-4-6-10)8-7-11-12(9-15)14(17)18-13(11)16/h2-6,11-12H,7-9H2,1H3/t11-,12-,15+/m1/s1
InChIKeyFHXWBKINEAZKEX-JMSVASOKSA-N
XLogP2.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,6S,7aR)-6-methyl-6-phenyl-4,5,7,7a-tetrahydro-3aH-2-benzofuran-1,3-dione with MolForge

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Related Compounds

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CID 173470709
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CID 46949150
(1-methyl-4-phenylcyclohexyl)benzene
CID 164683262
methyl (1R,2S,4S)-2-hydroxy-4-methyl-4-phenylcyclohexane-1-carboxylate
CID 98169124
(1S,2S,6S,7S)-1,7-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98116514
1-(3-chloro-1-methylcyclopentyl)-4-phenylbenzene
CID 116540324
3-methyl-3-(4-phenylphenyl)cyclopentan-1-amine
CID 116538694
(1S,2R,6R,7S)-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98509814
(2R)-3-methyl-2-[[(1R,3S)-3-methyl-3-phenylcyclopentyl]amino]butanoic acid
CID 129470140
(3S,5S)-3,5-dimethyl-5-phenyloxolan-2-one
CID 11745429
(2S)-1-[(1R,3S)-3-methyl-3-phenylcyclopentyl]piperidine-2-carboxylic acid
CID 129470175
methanimine;(1-methylcyclopropyl)benzene
CID 163372964

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aR)-6-methyl-6-phenyl-4,5,7,7a-tetrahydro-3aH-2-benzofuran-1,3-dione?
The IUPAC name of (3aR,6S,7aR)-6-methyl-6-phenyl-4,5,7,7a-tetrahydro-3aH-2-benzofuran-1,3-dione (CID 98319243) is (3aR,6S,7aR)-6-methyl-6-phenyl-4,5,7,7a-tetrahydro-3aH-2-benzofuran-1,3-dione.
What is the SMILES notation for (3aR,6S,7aR)-6-methyl-6-phenyl-4,5,7,7a-tetrahydro-3aH-2-benzofuran-1,3-dione?
The canonical SMILES for (3aR,6S,7aR)-6-methyl-6-phenyl-4,5,7,7a-tetrahydro-3aH-2-benzofuran-1,3-dione is C[C@]1(c2ccccc2)CC[C@H]2C(=O)OC(=O)[C@@H]2C1.
What is the InChIKey of (3aR,6S,7aR)-6-methyl-6-phenyl-4,5,7,7a-tetrahydro-3aH-2-benzofuran-1,3-dione?
The InChIKey is FHXWBKINEAZKEX-JMSVASOKSA-N. The full InChI is InChI=1S/C15H16O3/c1-15(10-5-3-2-4-6-10)8-7-11-12(9-15)14(17)18-13(11)16/h2-6,11-12H,7-9H2,1H3/t11-,12-,15+/m1/s1.
What are the key properties of (3aR,6S,7aR)-6-methyl-6-phenyl-4,5,7,7a-tetrahydro-3aH-2-benzofuran-1,3-dione?
(3aR,6S,7aR)-6-methyl-6-phenyl-4,5,7,7a-tetrahydro-3aH-2-benzofuran-1,3-dione has a molecular weight of 244.29 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aR)-6-methyl-6-phenyl-4,5,7,7a-tetrahydro-3aH-2-benzofuran-1,3-dione is sourced from PubChem (CID 98319243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).