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

C14H16O2 — CID 10560670

IUPAC(3aS,7R,7aS)-7-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESO=C1OC[C@H]2CCC[C@@H](c3ccccc3)[C@H]12
InChIInChI=1S/C14H16O2/c15-14-13-11(9-16-14)7-4-8-12(13)10-5-2-1-3-6-10/h1-3,5-6,11-13H,4,7-9H2/t11-,12+,13-/m1/s1
InChIKeyKFXMVFVBSHFNEF-FRRDWIJNSA-N
MW216.28 g/mol
LogP2.74
Rot. Bonds1

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

(3aS,7R,7aS)-7-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (PubChem CID 10560670) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (3aS,7R,7aS)-7-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aS,7R,7aS)-7-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
PubChem CID10560670
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name(3aS,7R,7aS)-7-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESO=C1OC[C@H]2CCC[C@@H](c3ccccc3)[C@H]12
InChIInChI=1S/C14H16O2/c15-14-13-11(9-16-14)7-4-8-12(13)10-5-2-1-3-6-10/h1-3,5-6,11-13H,4,7-9H2/t11-,12+,13-/m1/s1
InChIKeyKFXMVFVBSHFNEF-FRRDWIJNSA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,7R,7aS)-7-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one with MolForge

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Related Compounds

(3aS,7S,7aR)-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 11369911
(3aR,6S,6aS)-6-phenyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
CID 11252672
7-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 15193220
(8S)-8-phenyl-6-oxabicyclo[3.2.1]octan-7-one
CID 57255921
3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane
CID 91262896
(3R,3aR,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 13148720
(1S,4aR,8R,8aR)-8-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ol
CID 10609515
2-oxo-4-phenyloxolane-3-carbonitrile
CID 12932810
(7aS)-2-methyl-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 67618847
(2R,6S,8R)-8-phenyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 59164690
2-phenylbicyclo[3.3.1]nonan-9-amine
CID 19875091
(3S,4R)-3,4-diphenyloxan-2-one
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Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aS)-7-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3aS,7R,7aS)-7-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (CID 10560670) is (3aS,7R,7aS)-7-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3aS,7R,7aS)-7-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3aS,7R,7aS)-7-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is O=C1OC[C@H]2CCC[C@@H](c3ccccc3)[C@H]12.
What is the InChIKey of (3aS,7R,7aS)-7-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The InChIKey is KFXMVFVBSHFNEF-FRRDWIJNSA-N. The full InChI is InChI=1S/C14H16O2/c15-14-13-11(9-16-14)7-4-8-12(13)10-5-2-1-3-6-10/h1-3,5-6,11-13H,4,7-9H2/t11-,12+,13-/m1/s1.
What are the key properties of (3aS,7R,7aS)-7-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
(3aS,7R,7aS)-7-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one has a molecular weight of 216.28 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aS)-7-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 10560670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).