(1S,3S,4S,5S)-3-tert-butyl-4-phenylbicyclo[3.1.0]hexan-2-one

C16H20O — CID 101155750

IUPAC(1S,3S,4S,5S)-3-tert-butyl-4-phenylbicyclo[3.1.0]hexan-2-one
SMILESCC(C)(C)[C@H]1C(=O)[C@H]2C[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C16H20O/c1-16(2,3)14-13(10-7-5-4-6-8-10)11-9-12(11)15(14)17/h4-8,11-14H,9H2,1-3H3/t11-,12+,13+,14-/m1/s1
InChIKeyUZOYTVWMMUZTOB-ZOBORPQBSA-N
MW228.34 g/mol
LogP3.65
Rot. Bonds1

About (1S,3S,4S,5S)-3-tert-butyl-4-phenylbicyclo[3.1.0]hexan-2-one

(1S,3S,4S,5S)-3-tert-butyl-4-phenylbicyclo[3.1.0]hexan-2-one (PubChem CID 101155750) has the molecular formula C16H20O and a molecular weight of 228.34 g/mol. Its IUPAC name is (1S,3S,4S,5S)-3-tert-butyl-4-phenylbicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,3S,4S,5S)-3-tert-butyl-4-phenylbicyclo[3.1.0]hexan-2-one
PubChem CID101155750
Molecular FormulaC16H20O
Molecular Weight228.34 g/mol
Exact Mass228.15
IUPAC Name(1S,3S,4S,5S)-3-tert-butyl-4-phenylbicyclo[3.1.0]hexan-2-one
SMILESCC(C)(C)[C@H]1C(=O)[C@H]2C[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C16H20O/c1-16(2,3)14-13(10-7-5-4-6-8-10)11-9-12(11)15(14)17/h4-8,11-14H,9H2,1-3H3/t11-,12+,13+,14-/m1/s1
InChIKeyUZOYTVWMMUZTOB-ZOBORPQBSA-N
XLogP3.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,5S)-3-tert-butyl-4-phenylbicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,3S,4S,5S)-3-tert-butyl-4-phenylbicyclo[3.1.0]hexan-2-one (CID 101155750) is (1S,3S,4S,5S)-3-tert-butyl-4-phenylbicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,3S,4S,5S)-3-tert-butyl-4-phenylbicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,3S,4S,5S)-3-tert-butyl-4-phenylbicyclo[3.1.0]hexan-2-one is CC(C)(C)[C@H]1C(=O)[C@H]2C[C@H]2[C@@H]1c1ccccc1.
What is the InChIKey of (1S,3S,4S,5S)-3-tert-butyl-4-phenylbicyclo[3.1.0]hexan-2-one?
The InChIKey is UZOYTVWMMUZTOB-ZOBORPQBSA-N. The full InChI is InChI=1S/C16H20O/c1-16(2,3)14-13(10-7-5-4-6-8-10)11-9-12(11)15(14)17/h4-8,11-14H,9H2,1-3H3/t11-,12+,13+,14-/m1/s1.
What are the key properties of (1S,3S,4S,5S)-3-tert-butyl-4-phenylbicyclo[3.1.0]hexan-2-one?
(1S,3S,4S,5S)-3-tert-butyl-4-phenylbicyclo[3.1.0]hexan-2-one has a molecular weight of 228.34 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,5S)-3-tert-butyl-4-phenylbicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 101155750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).