(1S,6S)-7-[(E)-2-phenylethenyl]bicyclo[4.1.0]heptan-2-one

C15H16O — CID 134853669

IUPAC(1S,6S)-7-[(E)-2-phenylethenyl]bicyclo[4.1.0]heptan-2-one
SMILESO=C1CCC[C@H]2C(/C=C/c3ccccc3)[C@@H]12
InChIInChI=1S/C15H16O/c16-14-8-4-7-12-13(15(12)14)10-9-11-5-2-1-3-6-11/h1-3,5-6,9-10,12-13,15H,4,7-8H2/b10-9+/t12-,13?,15-/m0/s1
InChIKeyYQWRDMHYTUQIND-CIFAOWNTSA-N
MW212.29 g/mol
LogP3.32
Rot. Bonds2

About (1S,6S)-7-[(E)-2-phenylethenyl]bicyclo[4.1.0]heptan-2-one

(1S,6S)-7-[(E)-2-phenylethenyl]bicyclo[4.1.0]heptan-2-one (PubChem CID 134853669) has the molecular formula C15H16O and a molecular weight of 212.29 g/mol. Its IUPAC name is (1S,6S)-7-[(E)-2-phenylethenyl]bicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1S,6S)-7-[(E)-2-phenylethenyl]bicyclo[4.1.0]heptan-2-one
PubChem CID134853669
Molecular FormulaC15H16O
Molecular Weight212.29 g/mol
Exact Mass212.12
IUPAC Name(1S,6S)-7-[(E)-2-phenylethenyl]bicyclo[4.1.0]heptan-2-one
SMILESO=C1CCC[C@H]2C(/C=C/c3ccccc3)[C@@H]12
InChIInChI=1S/C15H16O/c16-14-8-4-7-12-13(15(12)14)10-9-11-5-2-1-3-6-11/h1-3,5-6,9-10,12-13,15H,4,7-8H2/b10-9+/t12-,13?,15-/m0/s1
InChIKeyYQWRDMHYTUQIND-CIFAOWNTSA-N
XLogP3.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(E)-2-phenylethenyl]cyclobutan-1-one
CID 131241395
(4aS,4bS,8aR,8bR)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
CID 100937087
(4aR,4bR,8aS,8bS)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
CID 98159453
2-[(E)-2-phenylethenyl]cyclopropan-1-one
CID 141437037
(1R,5R,6R)-6-phenylbicyclo[3.1.0]hexan-2-one
CID 11147997
5-phenyl-4-(2-phenylethenyl)-1,2,3,3a,4,5-hexahydropentalene
CID 72622418
(4R)-4-(2-phenylethenyl)-1,3-oxazolidin-2-one
CID 69253686
(4R,4aR,8aR)-4-[(E)-2-phenylethenyl]-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one
CID 102414577
(1R,2R,9S,10S)-tricyclo[8.6.0.02,9]hexadecane-3,16-dione
CID 102059008
3,4,4a,4b,5,6,7,8,8a,8b-decahydro-2H-biphenylen-1-one
CID 130029702
3-(aminomethylidene)-2-(2-phenylethenyl)cyclopentan-1-one
CID 174636766
(2S,6R)-2-(2-phenylethenyl)-6-[(E)-2-phenylethenyl]piperidine
CID 69201329

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-7-[(E)-2-phenylethenyl]bicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1S,6S)-7-[(E)-2-phenylethenyl]bicyclo[4.1.0]heptan-2-one (CID 134853669) is (1S,6S)-7-[(E)-2-phenylethenyl]bicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1S,6S)-7-[(E)-2-phenylethenyl]bicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1S,6S)-7-[(E)-2-phenylethenyl]bicyclo[4.1.0]heptan-2-one is O=C1CCC[C@H]2C(/C=C/c3ccccc3)[C@@H]12.
What is the InChIKey of (1S,6S)-7-[(E)-2-phenylethenyl]bicyclo[4.1.0]heptan-2-one?
The InChIKey is YQWRDMHYTUQIND-CIFAOWNTSA-N. The full InChI is InChI=1S/C15H16O/c16-14-8-4-7-12-13(15(12)14)10-9-11-5-2-1-3-6-11/h1-3,5-6,9-10,12-13,15H,4,7-8H2/b10-9+/t12-,13?,15-/m0/s1.
What are the key properties of (1S,6S)-7-[(E)-2-phenylethenyl]bicyclo[4.1.0]heptan-2-one?
(1S,6S)-7-[(E)-2-phenylethenyl]bicyclo[4.1.0]heptan-2-one has a molecular weight of 212.29 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-7-[(E)-2-phenylethenyl]bicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 134853669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).