(3S)-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)butyl]-4,4-dimethylcyclohexan-1-one

C24H39ClO2Si — CID 102457673

IUPAC(3S)-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)butyl]-4,4-dimethylcyclohexan-1-one
SMILESCC1(C)CCC(=O)C[C@@H]1CCCC(O[Si](C)(C)C(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C24H39ClO2Si/c1-23(2,3)28(6,7)27-22(18-11-13-20(25)14-12-18)10-8-9-19-17-21(26)15-16-24(19,4)5/h11-14,19,22H,8-10,15-17H2,1-7H3/t19-,22?/m0/s1
InChIKeyPIPGRSJPKCYPOT-YDNXMHBPSA-N
MW423.11 g/mol
LogP7.97
Rot. Bonds7

About (3S)-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)butyl]-4,4-dimethylcyclohexan-1-one

(3S)-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)butyl]-4,4-dimethylcyclohexan-1-one (PubChem CID 102457673) has the molecular formula C24H39ClO2Si and a molecular weight of 423.11 g/mol. Its IUPAC name is (3S)-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)butyl]-4,4-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(3S)-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)butyl]-4,4-dimethylcyclohexan-1-one
PubChem CID102457673
Molecular FormulaC24H39ClO2Si
Molecular Weight423.11 g/mol
Exact Mass422.24
IUPAC Name(3S)-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)butyl]-4,4-dimethylcyclohexan-1-one
SMILESCC1(C)CCC(=O)C[C@@H]1CCCC(O[Si](C)(C)C(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C24H39ClO2Si/c1-23(2,3)28(6,7)27-22(18-11-13-20(25)14-12-18)10-8-9-19-17-21(26)15-16-24(19,4)5/h11-14,19,22H,8-10,15-17H2,1-7H3/t19-,22?/m0/s1
InChIKeyPIPGRSJPKCYPOT-YDNXMHBPSA-N
XLogP7.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.11
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)butyl]-4,4-dimethylcyclohexan-1-one?
The IUPAC name of (3S)-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)butyl]-4,4-dimethylcyclohexan-1-one (CID 102457673) is (3S)-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)butyl]-4,4-dimethylcyclohexan-1-one.
What is the SMILES notation for (3S)-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)butyl]-4,4-dimethylcyclohexan-1-one?
The canonical SMILES for (3S)-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)butyl]-4,4-dimethylcyclohexan-1-one is CC1(C)CCC(=O)C[C@@H]1CCCC(O[Si](C)(C)C(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)butyl]-4,4-dimethylcyclohexan-1-one?
The InChIKey is PIPGRSJPKCYPOT-YDNXMHBPSA-N. The full InChI is InChI=1S/C24H39ClO2Si/c1-23(2,3)28(6,7)27-22(18-11-13-20(25)14-12-18)10-8-9-19-17-21(26)15-16-24(19,4)5/h11-14,19,22H,8-10,15-17H2,1-7H3/t19-,22?/m0/s1.
What are the key properties of (3S)-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)butyl]-4,4-dimethylcyclohexan-1-one?
(3S)-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)butyl]-4,4-dimethylcyclohexan-1-one has a molecular weight of 423.11 g/mol, XLogP of 7.97, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)butyl]-4,4-dimethylcyclohexan-1-one is sourced from PubChem (CID 102457673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).