(1S,5S)-1-phenylbicyclo[3.1.0]hexan-3-one

C12H12O — CID 135055522

IUPAC(1S,5S)-1-phenylbicyclo[3.1.0]hexan-3-one
SMILESO=C1C[C@@H]2C[C@]2(c2ccccc2)C1
InChIInChI=1S/C12H12O/c13-11-6-10-7-12(10,8-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2/t10-,12-/m1/s1
InChIKeyCTDGYYAYBHTNOX-ZYHUDNBSSA-N
MW172.23 g/mol
LogP2.31
Rot. Bonds1

About (1S,5S)-1-phenylbicyclo[3.1.0]hexan-3-one

(1S,5S)-1-phenylbicyclo[3.1.0]hexan-3-one (PubChem CID 135055522) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is (1S,5S)-1-phenylbicyclo[3.1.0]hexan-3-one.

Molecular Properties

Compound Name(1S,5S)-1-phenylbicyclo[3.1.0]hexan-3-one
PubChem CID135055522
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name(1S,5S)-1-phenylbicyclo[3.1.0]hexan-3-one
SMILESO=C1C[C@@H]2C[C@]2(c2ccccc2)C1
InChIInChI=1S/C12H12O/c13-11-6-10-7-12(10,8-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2/t10-,12-/m1/s1
InChIKeyCTDGYYAYBHTNOX-ZYHUDNBSSA-N
XLogP2.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,5R)-1-phenylbicyclo[3.1.0]hexan-3-one
CID 102073453
(1R)-1-naphthalen-1-ylbicyclo[3.1.0]hexan-3-one
CID 59779111
(1R,4R,5R)-4-methyl-1-phenylbicyclo[3.1.0]hexan-3-one
CID 102073456
ethane;1-phenyl-3-azabicyclo[3.1.0]hexane
CID 90822722
ethane;(1R,5S)-1-phenyl-3-azabicyclo[3.1.0]hexane
CID 90850243
ethane;1-phenyl-3-azabicyclo[3.1.0]hexane
CID 90902808
1-phenylbicyclo[4.1.0]heptane
CID 582374
(4aS,8aR)-2-methyl-4a-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 71398192
1-(4-phenylphenyl)-3-azabicyclo[3.1.0]hexane
CID 13279027
6-(4-ethynylphenyl)bicyclo[4.1.0]heptan-3-one
CID 162735215
2,2-dimethyl-1,1-dioxo-6-phenylthian-4-one
CID 13480526
(1R,4R,5S)-4,5-dimethyl-4-phenylbicyclo[3.1.0]hexan-2-one
CID 13026622

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1-phenylbicyclo[3.1.0]hexan-3-one?
The IUPAC name of (1S,5S)-1-phenylbicyclo[3.1.0]hexan-3-one (CID 135055522) is (1S,5S)-1-phenylbicyclo[3.1.0]hexan-3-one.
What is the SMILES notation for (1S,5S)-1-phenylbicyclo[3.1.0]hexan-3-one?
The canonical SMILES for (1S,5S)-1-phenylbicyclo[3.1.0]hexan-3-one is O=C1C[C@@H]2C[C@]2(c2ccccc2)C1.
What is the InChIKey of (1S,5S)-1-phenylbicyclo[3.1.0]hexan-3-one?
The InChIKey is CTDGYYAYBHTNOX-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H12O/c13-11-6-10-7-12(10,8-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2/t10-,12-/m1/s1.
What are the key properties of (1S,5S)-1-phenylbicyclo[3.1.0]hexan-3-one?
(1S,5S)-1-phenylbicyclo[3.1.0]hexan-3-one has a molecular weight of 172.23 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1-phenylbicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 135055522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).