(1R,5S,6R)-1-methyl-5-pentyl-6-(2-phenylethyl)bicyclo[3.1.0]hexan-3-one

C20H28O — CID 135005717

IUPAC(1R,5S,6R)-1-methyl-5-pentyl-6-(2-phenylethyl)bicyclo[3.1.0]hexan-3-one
SMILESCCCCC[C@@]12CC(=O)C[C@]1(C)[C@H]2CCc1ccccc1
InChIInChI=1S/C20H28O/c1-3-4-8-13-20-15-17(21)14-19(20,2)18(20)12-11-16-9-6-5-7-10-16/h5-7,9-10,18H,3-4,8,11-15H2,1-2H3/t18-,19-,20+/m1/s1
InChIKeyAMUUCPGHSGAGSB-AQNXPRMDSA-N
MW284.44 g/mol
LogP5.18
Rot. Bonds7

About (1R,5S,6R)-1-methyl-5-pentyl-6-(2-phenylethyl)bicyclo[3.1.0]hexan-3-one

(1R,5S,6R)-1-methyl-5-pentyl-6-(2-phenylethyl)bicyclo[3.1.0]hexan-3-one (PubChem CID 135005717) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is (1R,5S,6R)-1-methyl-5-pentyl-6-(2-phenylethyl)bicyclo[3.1.0]hexan-3-one.

Molecular Properties

Compound Name(1R,5S,6R)-1-methyl-5-pentyl-6-(2-phenylethyl)bicyclo[3.1.0]hexan-3-one
PubChem CID135005717
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Name(1R,5S,6R)-1-methyl-5-pentyl-6-(2-phenylethyl)bicyclo[3.1.0]hexan-3-one
SMILESCCCCC[C@@]12CC(=O)C[C@]1(C)[C@H]2CCc1ccccc1
InChIInChI=1S/C20H28O/c1-3-4-8-13-20-15-17(21)14-19(20,2)18(20)12-11-16-9-6-5-7-10-16/h5-7,9-10,18H,3-4,8,11-15H2,1-2H3/t18-,19-,20+/m1/s1
InChIKeyAMUUCPGHSGAGSB-AQNXPRMDSA-N
XLogP5.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.44
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-1-methyl-5-pentyl-6-(2-phenylethyl)bicyclo[3.1.0]hexan-3-one?
The IUPAC name of (1R,5S,6R)-1-methyl-5-pentyl-6-(2-phenylethyl)bicyclo[3.1.0]hexan-3-one (CID 135005717) is (1R,5S,6R)-1-methyl-5-pentyl-6-(2-phenylethyl)bicyclo[3.1.0]hexan-3-one.
What is the SMILES notation for (1R,5S,6R)-1-methyl-5-pentyl-6-(2-phenylethyl)bicyclo[3.1.0]hexan-3-one?
The canonical SMILES for (1R,5S,6R)-1-methyl-5-pentyl-6-(2-phenylethyl)bicyclo[3.1.0]hexan-3-one is CCCCC[C@@]12CC(=O)C[C@]1(C)[C@H]2CCc1ccccc1.
What is the InChIKey of (1R,5S,6R)-1-methyl-5-pentyl-6-(2-phenylethyl)bicyclo[3.1.0]hexan-3-one?
The InChIKey is AMUUCPGHSGAGSB-AQNXPRMDSA-N. The full InChI is InChI=1S/C20H28O/c1-3-4-8-13-20-15-17(21)14-19(20,2)18(20)12-11-16-9-6-5-7-10-16/h5-7,9-10,18H,3-4,8,11-15H2,1-2H3/t18-,19-,20+/m1/s1.
What are the key properties of (1R,5S,6R)-1-methyl-5-pentyl-6-(2-phenylethyl)bicyclo[3.1.0]hexan-3-one?
(1R,5S,6R)-1-methyl-5-pentyl-6-(2-phenylethyl)bicyclo[3.1.0]hexan-3-one has a molecular weight of 284.44 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-1-methyl-5-pentyl-6-(2-phenylethyl)bicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 135005717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).