(5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one

C30H36O4SSi — CID 11016780

IUPAC(5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one
SMILESC=CCC(=O)[C@@H](C)[C@@H](CS(=O)(=O)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H36O4SSi/c1-6-16-28(31)24(2)29(23-35(32,33)25-17-10-7-11-18-25)34-36(30(3,4)5,26-19-12-8-13-20-26)27-21-14-9-15-22-27/h6-15,17-22,24,29H,1,16,23H2,2-5H3/t24-,29-/m1/s1
InChIKeyFFVUKSIBLIDCIZ-FUFSCUOVSA-N
MW520.77 g/mol
LogP5.19
Rot. Bonds11

About (5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one

(5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one (PubChem CID 11016780) has the molecular formula C30H36O4SSi and a molecular weight of 520.77 g/mol. Its IUPAC name is (5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one.

Molecular Properties

Compound Name(5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one
PubChem CID11016780
Molecular FormulaC30H36O4SSi
Molecular Weight520.77 g/mol
Exact Mass520.21
IUPAC Name(5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one
SMILESC=CCC(=O)[C@@H](C)[C@@H](CS(=O)(=O)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H36O4SSi/c1-6-16-28(31)24(2)29(23-35(32,33)25-17-10-7-11-18-25)34-36(30(3,4)5,26-19-12-8-13-20-26)27-21-14-9-15-22-27/h6-15,17-22,24,29H,1,16,23H2,2-5H3/t24-,29-/m1/s1
InChIKeyFFVUKSIBLIDCIZ-FUFSCUOVSA-N
XLogP5.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.77
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one?
The IUPAC name of (5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one (CID 11016780) is (5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one.
What is the SMILES notation for (5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one?
The canonical SMILES for (5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one is C=CCC(=O)[C@@H](C)[C@@H](CS(=O)(=O)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one?
The InChIKey is FFVUKSIBLIDCIZ-FUFSCUOVSA-N. The full InChI is InChI=1S/C30H36O4SSi/c1-6-16-28(31)24(2)29(23-35(32,33)25-17-10-7-11-18-25)34-36(30(3,4)5,26-19-12-8-13-20-26)27-21-14-9-15-22-27/h6-15,17-22,24,29H,1,16,23H2,2-5H3/t24-,29-/m1/s1.
What are the key properties of (5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one?
(5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one has a molecular weight of 520.77 g/mol, XLogP of 5.19, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one is sourced from PubChem (CID 11016780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).