(6S)-6-(5-chloropentyl)-3-ethyl-3-phenylbicyclo[3.1.1]heptan-1-ol

C20H29ClO — CID 166985218

IUPAC(6S)-6-(5-chloropentyl)-3-ethyl-3-phenylbicyclo[3.1.1]heptan-1-ol
SMILESCCC1(c2ccccc2)CC2CC(O)(C1)[C@H]2CCCCCCl
InChIInChI=1S/C20H29ClO/c1-2-19(17-9-5-3-6-10-17)13-16-14-20(22,15-19)18(16)11-7-4-8-12-21/h3,5-6,9-10,16,18,22H,2,4,7-8,11-15H2,1H3/t16?,18-,19?,20?/m0/s1
InChIKeyHKAZXAWREKZRCP-MHINKWEDSA-N
MW320.90 g/mol
LogP5.29
Rot. Bonds7

About (6S)-6-(5-chloropentyl)-3-ethyl-3-phenylbicyclo[3.1.1]heptan-1-ol

(6S)-6-(5-chloropentyl)-3-ethyl-3-phenylbicyclo[3.1.1]heptan-1-ol (PubChem CID 166985218) has the molecular formula C20H29ClO and a molecular weight of 320.90 g/mol. Its IUPAC name is (6S)-6-(5-chloropentyl)-3-ethyl-3-phenylbicyclo[3.1.1]heptan-1-ol.

Molecular Properties

Compound Name(6S)-6-(5-chloropentyl)-3-ethyl-3-phenylbicyclo[3.1.1]heptan-1-ol
PubChem CID166985218
Molecular FormulaC20H29ClO
Molecular Weight320.90 g/mol
Exact Mass320.19
IUPAC Name(6S)-6-(5-chloropentyl)-3-ethyl-3-phenylbicyclo[3.1.1]heptan-1-ol
SMILESCCC1(c2ccccc2)CC2CC(O)(C1)[C@H]2CCCCCCl
InChIInChI=1S/C20H29ClO/c1-2-19(17-9-5-3-6-10-17)13-16-14-20(22,15-19)18(16)11-7-4-8-12-21/h3,5-6,9-10,16,18,22H,2,4,7-8,11-15H2,1H3/t16?,18-,19?,20?/m0/s1
InChIKeyHKAZXAWREKZRCP-MHINKWEDSA-N
XLogP5.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.90
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(5-chloropentyl)-3-ethyl-3-phenylbicyclo[3.1.1]heptan-1-ol?
The IUPAC name of (6S)-6-(5-chloropentyl)-3-ethyl-3-phenylbicyclo[3.1.1]heptan-1-ol (CID 166985218) is (6S)-6-(5-chloropentyl)-3-ethyl-3-phenylbicyclo[3.1.1]heptan-1-ol.
What is the SMILES notation for (6S)-6-(5-chloropentyl)-3-ethyl-3-phenylbicyclo[3.1.1]heptan-1-ol?
The canonical SMILES for (6S)-6-(5-chloropentyl)-3-ethyl-3-phenylbicyclo[3.1.1]heptan-1-ol is CCC1(c2ccccc2)CC2CC(O)(C1)[C@H]2CCCCCCl.
What is the InChIKey of (6S)-6-(5-chloropentyl)-3-ethyl-3-phenylbicyclo[3.1.1]heptan-1-ol?
The InChIKey is HKAZXAWREKZRCP-MHINKWEDSA-N. The full InChI is InChI=1S/C20H29ClO/c1-2-19(17-9-5-3-6-10-17)13-16-14-20(22,15-19)18(16)11-7-4-8-12-21/h3,5-6,9-10,16,18,22H,2,4,7-8,11-15H2,1H3/t16?,18-,19?,20?/m0/s1.
What are the key properties of (6S)-6-(5-chloropentyl)-3-ethyl-3-phenylbicyclo[3.1.1]heptan-1-ol?
(6S)-6-(5-chloropentyl)-3-ethyl-3-phenylbicyclo[3.1.1]heptan-1-ol has a molecular weight of 320.90 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(5-chloropentyl)-3-ethyl-3-phenylbicyclo[3.1.1]heptan-1-ol is sourced from PubChem (CID 166985218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).