[(1S,4S,5S)-4-[4-[butyl(dimethyl)silyl]-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol

C24H38O3Si — CID 155678997

IUPAC[(1S,4S,5S)-4-[4-[butyl(dimethyl)silyl]-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
SMILESCCCC[Si](C)(C)c1cc(OC)c([C@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)c(OC)c1
InChIInChI=1S/C24H38O3Si/c1-8-9-10-28(6,7)17-12-21(26-4)23(22(13-17)27-5)18-11-16(15-25)19-14-20(18)24(19,2)3/h11-13,18-20,25H,8-10,14-15H2,1-7H3/t18-,19+,20-/m0/s1
InChIKeyVMOGEWRHMQUTPA-ZCNNSNEGSA-N
MW402.65 g/mol
LogP5.10
Rot. Bonds8

About [(1S,4S,5S)-4-[4-[butyl(dimethyl)silyl]-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol

[(1S,4S,5S)-4-[4-[butyl(dimethyl)silyl]-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol (PubChem CID 155678997) has the molecular formula C24H38O3Si and a molecular weight of 402.65 g/mol. Its IUPAC name is [(1S,4S,5S)-4-[4-[butyl(dimethyl)silyl]-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol.

Molecular Properties

Compound Name[(1S,4S,5S)-4-[4-[butyl(dimethyl)silyl]-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
PubChem CID155678997
Molecular FormulaC24H38O3Si
Molecular Weight402.65 g/mol
Exact Mass402.26
IUPAC Name[(1S,4S,5S)-4-[4-[butyl(dimethyl)silyl]-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
SMILESCCCC[Si](C)(C)c1cc(OC)c([C@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)c(OC)c1
InChIInChI=1S/C24H38O3Si/c1-8-9-10-28(6,7)17-12-21(26-4)23(22(13-17)27-5)18-11-16(15-25)19-14-20(18)24(19,2)3/h11-13,18-20,25H,8-10,14-15H2,1-7H3/t18-,19+,20-/m0/s1
InChIKeyVMOGEWRHMQUTPA-ZCNNSNEGSA-N
XLogP5.10
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.65
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S)-4-[4-[butyl(dimethyl)silyl]-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol?
The IUPAC name of [(1S,4S,5S)-4-[4-[butyl(dimethyl)silyl]-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol (CID 155678997) is [(1S,4S,5S)-4-[4-[butyl(dimethyl)silyl]-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol.
What is the SMILES notation for [(1S,4S,5S)-4-[4-[butyl(dimethyl)silyl]-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol?
The canonical SMILES for [(1S,4S,5S)-4-[4-[butyl(dimethyl)silyl]-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol is CCCC[Si](C)(C)c1cc(OC)c([C@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)c(OC)c1.
What is the InChIKey of [(1S,4S,5S)-4-[4-[butyl(dimethyl)silyl]-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol?
The InChIKey is VMOGEWRHMQUTPA-ZCNNSNEGSA-N. The full InChI is InChI=1S/C24H38O3Si/c1-8-9-10-28(6,7)17-12-21(26-4)23(22(13-17)27-5)18-11-16(15-25)19-14-20(18)24(19,2)3/h11-13,18-20,25H,8-10,14-15H2,1-7H3/t18-,19+,20-/m0/s1.
What are the key properties of [(1S,4S,5S)-4-[4-[butyl(dimethyl)silyl]-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol?
[(1S,4S,5S)-4-[4-[butyl(dimethyl)silyl]-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol has a molecular weight of 402.65 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S)-4-[4-[butyl(dimethyl)silyl]-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol is sourced from PubChem (CID 155678997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).