(6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(3-chlorophenyl)-6-methylheptan-2-one

C20H33ClO2Si — CID 102367473

IUPAC(6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(3-chlorophenyl)-6-methylheptan-2-one
SMILESCC(=O)CCC[C@](C)(CO[Si](C)(C)C(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C20H33ClO2Si/c1-16(22)10-9-13-20(5,17-11-8-12-18(21)14-17)15-23-24(6,7)19(2,3)4/h8,11-12,14H,9-10,13,15H2,1-7H3/t20-/m1/s1
InChIKeyJCNHHQOHWISZPC-HXUWFJFHSA-N
MW369.02 g/mol
LogP6.38
Rot. Bonds8

About (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(3-chlorophenyl)-6-methylheptan-2-one

(6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(3-chlorophenyl)-6-methylheptan-2-one (PubChem CID 102367473) has the molecular formula C20H33ClO2Si and a molecular weight of 369.02 g/mol. Its IUPAC name is (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(3-chlorophenyl)-6-methylheptan-2-one.

Molecular Properties

Compound Name(6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(3-chlorophenyl)-6-methylheptan-2-one
PubChem CID102367473
Molecular FormulaC20H33ClO2Si
Molecular Weight369.02 g/mol
Exact Mass368.19
IUPAC Name(6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(3-chlorophenyl)-6-methylheptan-2-one
SMILESCC(=O)CCC[C@](C)(CO[Si](C)(C)C(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C20H33ClO2Si/c1-16(22)10-9-13-20(5,17-11-8-12-18(21)14-17)15-23-24(6,7)19(2,3)4/h8,11-12,14H,9-10,13,15H2,1-7H3/t20-/m1/s1
InChIKeyJCNHHQOHWISZPC-HXUWFJFHSA-N
XLogP6.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.02
LogP ≤ 56.38
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 (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(3-chlorophenyl)-6-methylheptan-2-one?
The IUPAC name of (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(3-chlorophenyl)-6-methylheptan-2-one (CID 102367473) is (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(3-chlorophenyl)-6-methylheptan-2-one.
What is the SMILES notation for (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(3-chlorophenyl)-6-methylheptan-2-one?
The canonical SMILES for (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(3-chlorophenyl)-6-methylheptan-2-one is CC(=O)CCC[C@](C)(CO[Si](C)(C)C(C)(C)C)c1cccc(Cl)c1.
What is the InChIKey of (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(3-chlorophenyl)-6-methylheptan-2-one?
The InChIKey is JCNHHQOHWISZPC-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H33ClO2Si/c1-16(22)10-9-13-20(5,17-11-8-12-18(21)14-17)15-23-24(6,7)19(2,3)4/h8,11-12,14H,9-10,13,15H2,1-7H3/t20-/m1/s1.
What are the key properties of (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(3-chlorophenyl)-6-methylheptan-2-one?
(6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(3-chlorophenyl)-6-methylheptan-2-one has a molecular weight of 369.02 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(3-chlorophenyl)-6-methylheptan-2-one is sourced from PubChem (CID 102367473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).