1-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-5-phenylpentan-1-ol

C20H28O — CID 162418920

IUPAC1-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-5-phenylpentan-1-ol
SMILESCC1(C)[C@@H]2CC=C(C(O)CCCCc3ccccc3)[C@H]1C2
InChIInChI=1S/C20H28O/c1-20(2)16-12-13-17(18(20)14-16)19(21)11-7-6-10-15-8-4-3-5-9-15/h3-5,8-9,13,16,18-19,21H,6-7,10-12,14H2,1-2H3/t16-,18-,19?/m1/s1
InChIKeyNGQNCGFJKGGKPL-SYUDBMKNSA-N
MW284.44 g/mol
LogP4.75
Rot. Bonds6

About 1-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-5-phenylpentan-1-ol

1-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-5-phenylpentan-1-ol (PubChem CID 162418920) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is 1-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-5-phenylpentan-1-ol.

Molecular Properties

Compound Name1-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-5-phenylpentan-1-ol
PubChem CID162418920
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Name1-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-5-phenylpentan-1-ol
SMILESCC1(C)[C@@H]2CC=C(C(O)CCCCc3ccccc3)[C@H]1C2
InChIInChI=1S/C20H28O/c1-20(2)16-12-13-17(18(20)14-16)19(21)11-7-6-10-15-8-4-3-5-9-15/h3-5,8-9,13,16,18-19,21H,6-7,10-12,14H2,1-2H3/t16-,18-,19?/m1/s1
InChIKeyNGQNCGFJKGGKPL-SYUDBMKNSA-N
XLogP4.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-5-phenylpentan-1-ol?
The IUPAC name of 1-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-5-phenylpentan-1-ol (CID 162418920) is 1-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-5-phenylpentan-1-ol.
What is the SMILES notation for 1-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-5-phenylpentan-1-ol?
The canonical SMILES for 1-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-5-phenylpentan-1-ol is CC1(C)[C@@H]2CC=C(C(O)CCCCc3ccccc3)[C@H]1C2.
What is the InChIKey of 1-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-5-phenylpentan-1-ol?
The InChIKey is NGQNCGFJKGGKPL-SYUDBMKNSA-N. The full InChI is InChI=1S/C20H28O/c1-20(2)16-12-13-17(18(20)14-16)19(21)11-7-6-10-15-8-4-3-5-9-15/h3-5,8-9,13,16,18-19,21H,6-7,10-12,14H2,1-2H3/t16-,18-,19?/m1/s1.
What are the key properties of 1-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-5-phenylpentan-1-ol?
1-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-5-phenylpentan-1-ol has a molecular weight of 284.44 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-5-phenylpentan-1-ol is sourced from PubChem (CID 162418920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).