cis-(2R,4R)-3,3-dimethyl-4-(3-methylbut-2-enyl)-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one

C26H50O2Si — CID 11683250

IUPACcis-(2R,4R)-3,3-dimethyl-4-(3-methylbut-2-enyl)-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one
SMILESCC(C)=CC[C@H]1CCC(=O)[C@@H]([C@H](O[Si](C(C)C)(C(C)C)C(C)C)C(C)C)C1(C)C
InChIInChI=1S/C26H50O2Si/c1-17(2)13-14-22-15-16-23(27)24(26(22,11)12)25(18(3)4)28-29(19(5)6,20(7)8)21(9)10/h13,18-22,24-25H,14-16H2,1-12H3/t22-,24-,25+/m0/s1
InChIKeySQVJIYLWWXPJCU-ZKMPZPQNSA-N
MW422.77 g/mol
LogP8.18
Rot. Bonds9

About cis-(2R,4R)-3,3-dimethyl-4-(3-methylbut-2-enyl)-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one

cis-(2R,4R)-3,3-dimethyl-4-(3-methylbut-2-enyl)-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one (PubChem CID 11683250) has the molecular formula C26H50O2Si and a molecular weight of 422.77 g/mol. Its IUPAC name is cis-(2R,4R)-3,3-dimethyl-4-(3-methylbut-2-enyl)-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,4R)-3,3-dimethyl-4-(3-methylbut-2-enyl)-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one
PubChem CID11683250
Molecular FormulaC26H50O2Si
Molecular Weight422.77 g/mol
Exact Mass422.36
IUPAC Namecis-(2R,4R)-3,3-dimethyl-4-(3-methylbut-2-enyl)-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one
SMILESCC(C)=CC[C@H]1CCC(=O)[C@@H]([C@H](O[Si](C(C)C)(C(C)C)C(C)C)C(C)C)C1(C)C
InChIInChI=1S/C26H50O2Si/c1-17(2)13-14-22-15-16-23(27)24(26(22,11)12)25(18(3)4)28-29(19(5)6,20(7)8)21(9)10/h13,18-22,24-25H,14-16H2,1-12H3/t22-,24-,25+/m0/s1
InChIKeySQVJIYLWWXPJCU-ZKMPZPQNSA-N
XLogP8.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.77
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 cis-(2R,4R)-3,3-dimethyl-4-(3-methylbut-2-enyl)-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one?
The IUPAC name of cis-(2R,4R)-3,3-dimethyl-4-(3-methylbut-2-enyl)-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one (CID 11683250) is cis-(2R,4R)-3,3-dimethyl-4-(3-methylbut-2-enyl)-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one.
What is the SMILES notation for cis-(2R,4R)-3,3-dimethyl-4-(3-methylbut-2-enyl)-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one?
The canonical SMILES for cis-(2R,4R)-3,3-dimethyl-4-(3-methylbut-2-enyl)-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one is CC(C)=CC[C@H]1CCC(=O)[C@@H]([C@H](O[Si](C(C)C)(C(C)C)C(C)C)C(C)C)C1(C)C.
What is the InChIKey of cis-(2R,4R)-3,3-dimethyl-4-(3-methylbut-2-enyl)-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one?
The InChIKey is SQVJIYLWWXPJCU-ZKMPZPQNSA-N. The full InChI is InChI=1S/C26H50O2Si/c1-17(2)13-14-22-15-16-23(27)24(26(22,11)12)25(18(3)4)28-29(19(5)6,20(7)8)21(9)10/h13,18-22,24-25H,14-16H2,1-12H3/t22-,24-,25+/m0/s1.
What are the key properties of cis-(2R,4R)-3,3-dimethyl-4-(3-methylbut-2-enyl)-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one?
cis-(2R,4R)-3,3-dimethyl-4-(3-methylbut-2-enyl)-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one has a molecular weight of 422.77 g/mol, XLogP of 8.18, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,4R)-3,3-dimethyl-4-(3-methylbut-2-enyl)-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one is sourced from PubChem (CID 11683250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).