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

C14H16O2 — CID 13148720

IUPAC(3R,3aR,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESO=C1O[C@@H](c2ccccc2)[C@@H]2CCCC[C@H]12
InChIInChI=1S/C14H16O2/c15-14-12-9-5-4-8-11(12)13(16-14)10-6-2-1-3-7-10/h1-3,6-7,11-13H,4-5,8-9H2/t11-,12+,13+/m1/s1
InChIKeyLJPBGQJJWODJLW-AGIUHOORSA-N
MW216.28 g/mol
LogP3.09
Rot. Bonds1

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

(3R,3aR,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (PubChem CID 13148720) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (3R,3aR,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aR,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
PubChem CID13148720
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name(3R,3aR,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESO=C1O[C@@H](c2ccccc2)[C@@H]2CCCC[C@H]12
InChIInChI=1S/C14H16O2/c15-14-12-9-5-4-8-11(12)13(16-14)10-6-2-1-3-7-10/h1-3,6-7,11-13H,4-5,8-9H2/t11-,12+,13+/m1/s1
InChIKeyLJPBGQJJWODJLW-AGIUHOORSA-N
XLogP3.09
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 ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

(3S,3aS,7aR)-3-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 101352889
(3S,3aS,7aR)-3-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 101352887
(8S)-8-phenyl-6-oxabicyclo[3.2.1]octan-7-one
CID 57255921
9,10-diphenyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 140505234
1,4-diphenyl-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 13310359
(3aR,6S,6aS)-6-phenyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
CID 11252672
(3aS,7R,7aS)-7-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 10560670
(5R,6S)-3-cyclohexyl-5-methyl-6-phenylmorpholin-2-one
CID 102533542
3-hydroxy-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
CID 134693339
4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-one
CID 76845400
(1S,7aS)-1-phenyl-1,4,5,6,7,7a-hexahydro-2-benzofuran
CID 11241081
(1S,5R,6S,8S)-5,6-diphenyl-2-oxatricyclo[5.2.1.04,8]decan-3-one
CID 102064529

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3R,3aR,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (CID 13148720) is (3R,3aR,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R,3aR,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3R,3aR,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is O=C1O[C@@H](c2ccccc2)[C@@H]2CCCC[C@H]12.
What is the InChIKey of (3R,3aR,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The InChIKey is LJPBGQJJWODJLW-AGIUHOORSA-N. The full InChI is InChI=1S/C14H16O2/c15-14-12-9-5-4-8-11(12)13(16-14)10-6-2-1-3-7-10/h1-3,6-7,11-13H,4-5,8-9H2/t11-,12+,13+/m1/s1.
What are the key properties of (3R,3aR,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
(3R,3aR,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one has a molecular weight of 216.28 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 13148720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).