(1R,2S,5R)-6,6-dimethyl-2-[(2S)-2-phenylbut-3-enyl]bicyclo[3.1.1]heptane

C19H26 — CID 100973093

IUPAC(1R,2S,5R)-6,6-dimethyl-2-[(2S)-2-phenylbut-3-enyl]bicyclo[3.1.1]heptane
SMILESC=C[C@H](C[C@@H]1CC[C@@H]2C[C@H]1C2(C)C)c1ccccc1
InChIInChI=1S/C19H26/c1-4-14(15-8-6-5-7-9-15)12-16-10-11-17-13-18(16)19(17,2)3/h4-9,14,16-18H,1,10-13H2,2-3H3/t14-,16+,17-,18-/m1/s1
InChIKeyLQUOQJGFBBLAHK-BZZMCLGOSA-N
MW254.42 g/mol
LogP5.42
Rot. Bonds4

About (1R,2S,5R)-6,6-dimethyl-2-[(2S)-2-phenylbut-3-enyl]bicyclo[3.1.1]heptane

(1R,2S,5R)-6,6-dimethyl-2-[(2S)-2-phenylbut-3-enyl]bicyclo[3.1.1]heptane (PubChem CID 100973093) has the molecular formula C19H26 and a molecular weight of 254.42 g/mol. Its IUPAC name is (1R,2S,5R)-6,6-dimethyl-2-[(2S)-2-phenylbut-3-enyl]bicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1R,2S,5R)-6,6-dimethyl-2-[(2S)-2-phenylbut-3-enyl]bicyclo[3.1.1]heptane
PubChem CID100973093
Molecular FormulaC19H26
Molecular Weight254.42 g/mol
Exact Mass254.20
IUPAC Name(1R,2S,5R)-6,6-dimethyl-2-[(2S)-2-phenylbut-3-enyl]bicyclo[3.1.1]heptane
SMILESC=C[C@H](C[C@@H]1CC[C@@H]2C[C@H]1C2(C)C)c1ccccc1
InChIInChI=1S/C19H26/c1-4-14(15-8-6-5-7-9-15)12-16-10-11-17-13-18(16)19(17,2)3/h4-9,14,16-18H,1,10-13H2,2-3H3/t14-,16+,17-,18-/m1/s1
InChIKeyLQUOQJGFBBLAHK-BZZMCLGOSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.42
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1R,2S,5R)-6,6-dimethyl-2-[(2S)-2-phenylbut-3-enyl]bicyclo[3.1.1]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-(3,3-diphenylpropyl)ethane-1,2-diamine
CID 22315735
3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2-methylpropanal
CID 142458496
[(2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol
CID 140535687
[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanamine
CID 12732836
tris[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]borane
CID 14106757
tris[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]borane
CID 135048273
(1S)-1-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-1-[dimethyl(phenyl)silyl]but-3-en-1-ol
CID 10892816
3-[[(5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-5-phenylcyclohexan-1-ol
CID 155655652
1-[(1S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-N-methylmethanamine
CID 89377744
2,6-bis[6-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-pyridinyl]pyridine
CID 129292325
2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium
CID 10651011
(1S,2S,5S)-6,6-dimethyl-2-(propan-2-yloxymethyl)bicyclo[3.1.1]heptane
CID 176736548

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-6,6-dimethyl-2-[(2S)-2-phenylbut-3-enyl]bicyclo[3.1.1]heptane?
The IUPAC name of (1R,2S,5R)-6,6-dimethyl-2-[(2S)-2-phenylbut-3-enyl]bicyclo[3.1.1]heptane (CID 100973093) is (1R,2S,5R)-6,6-dimethyl-2-[(2S)-2-phenylbut-3-enyl]bicyclo[3.1.1]heptane.
What is the SMILES notation for (1R,2S,5R)-6,6-dimethyl-2-[(2S)-2-phenylbut-3-enyl]bicyclo[3.1.1]heptane?
The canonical SMILES for (1R,2S,5R)-6,6-dimethyl-2-[(2S)-2-phenylbut-3-enyl]bicyclo[3.1.1]heptane is C=C[C@H](C[C@@H]1CC[C@@H]2C[C@H]1C2(C)C)c1ccccc1.
What is the InChIKey of (1R,2S,5R)-6,6-dimethyl-2-[(2S)-2-phenylbut-3-enyl]bicyclo[3.1.1]heptane?
The InChIKey is LQUOQJGFBBLAHK-BZZMCLGOSA-N. The full InChI is InChI=1S/C19H26/c1-4-14(15-8-6-5-7-9-15)12-16-10-11-17-13-18(16)19(17,2)3/h4-9,14,16-18H,1,10-13H2,2-3H3/t14-,16+,17-,18-/m1/s1.
What are the key properties of (1R,2S,5R)-6,6-dimethyl-2-[(2S)-2-phenylbut-3-enyl]bicyclo[3.1.1]heptane?
(1R,2S,5R)-6,6-dimethyl-2-[(2S)-2-phenylbut-3-enyl]bicyclo[3.1.1]heptane has a molecular weight of 254.42 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-6,6-dimethyl-2-[(2S)-2-phenylbut-3-enyl]bicyclo[3.1.1]heptane is sourced from PubChem (CID 100973093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).