(1S)-1-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-1-[dimethyl(phenyl)silyl]but-3-en-1-ol

C21H32OSi — CID 10892816

IUPAC(1S)-1-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-1-[dimethyl(phenyl)silyl]but-3-en-1-ol
SMILESC=CC[C@@](O)([C@H]1CC[C@H]2C[C@@H]1C2(C)C)[Si](C)(C)c1ccccc1
InChIInChI=1S/C21H32OSi/c1-6-14-21(22,23(4,5)17-10-8-7-9-11-17)18-13-12-16-15-19(18)20(16,2)3/h6-11,16,18-19,22H,1,12-15H2,2-5H3/t16-,18-,19-,21-/m0/s1
InChIKeyPHTZYKQBJFQUMJ-WBKMXMRLSA-N
MW328.57 g/mol
LogP4.52
Rot. Bonds5

About (1S)-1-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-1-[dimethyl(phenyl)silyl]but-3-en-1-ol

(1S)-1-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-1-[dimethyl(phenyl)silyl]but-3-en-1-ol (PubChem CID 10892816) has the molecular formula C21H32OSi and a molecular weight of 328.57 g/mol. Its IUPAC name is (1S)-1-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-1-[dimethyl(phenyl)silyl]but-3-en-1-ol.

Molecular Properties

Compound Name(1S)-1-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-1-[dimethyl(phenyl)silyl]but-3-en-1-ol
PubChem CID10892816
Molecular FormulaC21H32OSi
Molecular Weight328.57 g/mol
Exact Mass328.22
IUPAC Name(1S)-1-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-1-[dimethyl(phenyl)silyl]but-3-en-1-ol
SMILESC=CC[C@@](O)([C@H]1CC[C@H]2C[C@@H]1C2(C)C)[Si](C)(C)c1ccccc1
InChIInChI=1S/C21H32OSi/c1-6-14-21(22,23(4,5)17-10-8-7-9-11-17)18-13-12-16-15-19(18)20(16,2)3/h6-11,16,18-19,22H,1,12-15H2,2-5H3/t16-,18-,19-,21-/m0/s1
InChIKeyPHTZYKQBJFQUMJ-WBKMXMRLSA-N
XLogP4.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.57
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,5R)-6,6-dimethyl-2-[(2S)-2-phenylbut-3-enyl]bicyclo[3.1.1]heptane
CID 100973093
[1-cyclobutyl-1-[dimethyl(phenyl)silyl]but-3-enoxy]-dimethyl-phenylsilane
CID 101213388
1-[dimethyl(phenyl)silyl]-N,N-dimethyl-1-phenylbut-3-en-1-amine
CID 101362394
2,6-bis[6-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-pyridinyl]pyridine
CID 129292325
(1R,2R,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-ol
CID 11263535
N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methoxyquinoline-2-carboxamide
CID 134793904
(2R,3R)-2-[dimethyl(phenyl)silyl]-3-methylpent-4-en-2-ol
CID 102406326
(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-[4-[2-[4-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-dimethylsilyl]phenyl]ethynyl]phenyl]-dimethylsilane
CID 101091348
(2S,3R)-2-(diphenoxyphosphanylmethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-ol
CID 141088257
2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)pent-4-en-1-ol
CID 22914090
5-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-1-(3-phenyloxiran-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
CID 123946950
(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl) 2-oxo-2-phenylacetate
CID 117071026

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-1-[dimethyl(phenyl)silyl]but-3-en-1-ol?
The IUPAC name of (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) is (1S)-1-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-1-[dimethyl(phenyl)silyl]but-3-en-1-ol.
What is the SMILES notation for (1S)-1-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-1-[dimethyl(phenyl)silyl]but-3-en-1-ol?
The canonical SMILES for (1S)-1-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-1-[dimethyl(phenyl)silyl]but-3-en-1-ol is C=CC[C@@](O)([C@H]1CC[C@H]2C[C@@H]1C2(C)C)[Si](C)(C)c1ccccc1.
What is the InChIKey of (1S)-1-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-1-[dimethyl(phenyl)silyl]but-3-en-1-ol?
The InChIKey is PHTZYKQBJFQUMJ-WBKMXMRLSA-N. The full InChI is InChI=1S/C21H32OSi/c1-6-14-21(22,23(4,5)17-10-8-7-9-11-17)18-13-12-16-15-19(18)20(16,2)3/h6-11,16,18-19,22H,1,12-15H2,2-5H3/t16-,18-,19-,21-/m0/s1.
What are the key properties of (1S)-1-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-1-[dimethyl(phenyl)silyl]but-3-en-1-ol?
(1S)-1-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-1-[dimethyl(phenyl)silyl]but-3-en-1-ol has a molecular weight of 328.57 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-1-[dimethyl(phenyl)silyl]but-3-en-1-ol is sourced from PubChem (CID 10892816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).