3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethyloxirane

C20H32O — CID 10708525

IUPAC3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethyloxirane
SMILESC/C(=C\CCC1=CC[C@@H]2C[C@H]1C2(C)C)CCC1OC1(C)C
InChIInChI=1S/C20H32O/c1-14(9-12-18-20(4,5)21-18)7-6-8-15-10-11-16-13-17(15)19(16,2)3/h7,10,16-18H,6,8-9,11-13H2,1-5H3/b14-7+/t16-,17-,18?/m1/s1
InChIKeyILSITGJCFJZOSY-QGEUNPAASA-N
MW288.48 g/mol
LogP5.66
Rot. Bonds6

About 3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethyloxirane

3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethyloxirane (PubChem CID 10708525) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is 3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethyloxirane
PubChem CID10708525
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethyloxirane
SMILESC/C(=C\CCC1=CC[C@@H]2C[C@H]1C2(C)C)CCC1OC1(C)C
InChIInChI=1S/C20H32O/c1-14(9-12-18-20(4,5)21-18)7-6-8-15-10-11-16-13-17(15)19(16,2)3/h7,10,16-18H,6,8-9,11-13H2,1-5H3/b14-7+/t16-,17-,18?/m1/s1
InChIKeyILSITGJCFJZOSY-QGEUNPAASA-N
XLogP5.66
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethyloxirane?
The IUPAC name of 3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethyloxirane (CID 10708525) is 3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethyloxirane.
What is the SMILES notation for 3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethyloxirane?
The canonical SMILES for 3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethyloxirane is C/C(=C\CCC1=CC[C@@H]2C[C@H]1C2(C)C)CCC1OC1(C)C.
What is the InChIKey of 3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethyloxirane?
The InChIKey is ILSITGJCFJZOSY-QGEUNPAASA-N. The full InChI is InChI=1S/C20H32O/c1-14(9-12-18-20(4,5)21-18)7-6-8-15-10-11-16-13-17(15)19(16,2)3/h7,10,16-18H,6,8-9,11-13H2,1-5H3/b14-7+/t16-,17-,18?/m1/s1.
What are the key properties of 3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethyloxirane?
3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethyloxirane has a molecular weight of 288.48 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethyloxirane is sourced from PubChem (CID 10708525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).