(3aR,7aS)-7a-phenyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one

C14H16O2 — CID 58954920

IUPAC(3aR,7aS)-7a-phenyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
SMILESO=C1OC[C@@H]2CCCC[C@]12c1ccccc1
InChIInChI=1S/C14H16O2/c15-13-14(11-6-2-1-3-7-11)9-5-4-8-12(14)10-16-13/h1-3,6-7,12H,4-5,8-10H2/t12-,14+/m0/s1
InChIKeyPDLDXOXJUWPJAN-GXTWGEPZSA-N
MW216.28 g/mol
LogP2.67
Rot. Bonds1

About (3aR,7aS)-7a-phenyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one

(3aR,7aS)-7a-phenyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one (PubChem CID 58954920) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (3aR,7aS)-7a-phenyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aR,7aS)-7a-phenyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
PubChem CID58954920
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name(3aR,7aS)-7a-phenyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
SMILESO=C1OC[C@@H]2CCCC[C@]12c1ccccc1
InChIInChI=1S/C14H16O2/c15-13-14(11-6-2-1-3-7-11)9-5-4-8-12(14)10-16-13/h1-3,6-7,12H,4-5,8-10H2/t12-,14+/m0/s1
InChIKeyPDLDXOXJUWPJAN-GXTWGEPZSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-7a-phenyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The IUPAC name of (3aR,7aS)-7a-phenyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one (CID 58954920) is (3aR,7aS)-7a-phenyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one.
What is the SMILES notation for (3aR,7aS)-7a-phenyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The canonical SMILES for (3aR,7aS)-7a-phenyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one is O=C1OC[C@@H]2CCCC[C@]12c1ccccc1.
What is the InChIKey of (3aR,7aS)-7a-phenyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The InChIKey is PDLDXOXJUWPJAN-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H16O2/c15-13-14(11-6-2-1-3-7-11)9-5-4-8-12(14)10-16-13/h1-3,6-7,12H,4-5,8-10H2/t12-,14+/m0/s1.
What are the key properties of (3aR,7aS)-7a-phenyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
(3aR,7aS)-7a-phenyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one has a molecular weight of 216.28 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-7a-phenyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 58954920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).