(1S,7aS)-1-phenyl-1,4,5,6,7,7a-hexahydro-2-benzofuran

C14H16O — CID 11241081

IUPAC(1S,7aS)-1-phenyl-1,4,5,6,7,7a-hexahydro-2-benzofuran
SMILESC1=C2CCCC[C@@H]2[C@@H](c2ccccc2)O1
InChIInChI=1S/C14H16O/c1-2-6-11(7-3-1)14-13-9-5-4-8-12(13)10-15-14/h1-3,6-7,10,13-14H,4-5,8-9H2/t13-,14+/m0/s1
InChIKeyOZEIXYZJNKWDTE-UONOGXRCSA-N
MW200.28 g/mol
LogP3.83
Rot. Bonds1

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

(1S,7aS)-1-phenyl-1,4,5,6,7,7a-hexahydro-2-benzofuran (PubChem CID 11241081) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is (1S,7aS)-1-phenyl-1,4,5,6,7,7a-hexahydro-2-benzofuran.

Molecular Properties

Compound Name(1S,7aS)-1-phenyl-1,4,5,6,7,7a-hexahydro-2-benzofuran
PubChem CID11241081
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name(1S,7aS)-1-phenyl-1,4,5,6,7,7a-hexahydro-2-benzofuran
SMILESC1=C2CCCC[C@@H]2[C@@H](c2ccccc2)O1
InChIInChI=1S/C14H16O/c1-2-6-11(7-3-1)14-13-9-5-4-8-12(13)10-15-14/h1-3,6-7,10,13-14H,4-5,8-9H2/t13-,14+/m0/s1
InChIKeyOZEIXYZJNKWDTE-UONOGXRCSA-N
XLogP3.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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[(1R,2R)-2-(chloromethyl)cyclohexyl]benzene
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(4aS,4bR)-1,2,3,4,4a,4b,5,6,7,8-decahydrophenanthrene
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CID 21128019
1-bromo-2-phenylcycloheptane
CID 63510810
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8-phenylbicyclo[5.2.0]non-1-ene
CID 134982556
cyclopentylbenzene;iron
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CID 100996137
3-hydroxy-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
CID 134693339
(8aR,9S,10R,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylic acid
CID 6359999

Frequently Asked Questions

What is the IUPAC name of (1S,7aS)-1-phenyl-1,4,5,6,7,7a-hexahydro-2-benzofuran?
The IUPAC name of (1S,7aS)-1-phenyl-1,4,5,6,7,7a-hexahydro-2-benzofuran (CID 11241081) is (1S,7aS)-1-phenyl-1,4,5,6,7,7a-hexahydro-2-benzofuran.
What is the SMILES notation for (1S,7aS)-1-phenyl-1,4,5,6,7,7a-hexahydro-2-benzofuran?
The canonical SMILES for (1S,7aS)-1-phenyl-1,4,5,6,7,7a-hexahydro-2-benzofuran is C1=C2CCCC[C@@H]2[C@@H](c2ccccc2)O1.
What is the InChIKey of (1S,7aS)-1-phenyl-1,4,5,6,7,7a-hexahydro-2-benzofuran?
The InChIKey is OZEIXYZJNKWDTE-UONOGXRCSA-N. The full InChI is InChI=1S/C14H16O/c1-2-6-11(7-3-1)14-13-9-5-4-8-12(13)10-15-14/h1-3,6-7,10,13-14H,4-5,8-9H2/t13-,14+/m0/s1.
What are the key properties of (1S,7aS)-1-phenyl-1,4,5,6,7,7a-hexahydro-2-benzofuran?
(1S,7aS)-1-phenyl-1,4,5,6,7,7a-hexahydro-2-benzofuran has a molecular weight of 200.28 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7aS)-1-phenyl-1,4,5,6,7,7a-hexahydro-2-benzofuran is sourced from PubChem (CID 11241081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).