(5S,6R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one

C39H48O3SSi — CID 10930181

IUPAC(5S,6R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one
SMILESC=C/C(=C\CC[C@H]1C(=O)C=C(OCC(C)C)C[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Sc1ccccc1
InChIInChI=1S/C39H48O3SSi/c1-7-33(43-34-18-11-8-12-19-34)20-17-25-37-31(26-32(27-38(37)40)41-28-30(2)3)29-42-44(39(4,5)6,35-21-13-9-14-22-35)36-23-15-10-16-24-36/h7-16,18-24,27,30-31,37H,1,17,25-26,28-29H2,2-6H3/b33-20+/t31-,37-/m1/s1
InChIKeyTVZSXYMXMZKNFR-AWIUOUECSA-N
MW624.96 g/mol
LogP8.97
Rot. Bonds14

About (5S,6R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one

(5S,6R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one (PubChem CID 10930181) has the molecular formula C39H48O3SSi and a molecular weight of 624.96 g/mol. Its IUPAC name is (5S,6R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S,6R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one
PubChem CID10930181
Molecular FormulaC39H48O3SSi
Molecular Weight624.96 g/mol
Exact Mass624.31
IUPAC Name(5S,6R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one
SMILESC=C/C(=C\CC[C@H]1C(=O)C=C(OCC(C)C)C[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Sc1ccccc1
InChIInChI=1S/C39H48O3SSi/c1-7-33(43-34-18-11-8-12-19-34)20-17-25-37-31(26-32(27-38(37)40)41-28-30(2)3)29-42-44(39(4,5)6,35-21-13-9-14-22-35)36-23-15-10-16-24-36/h7-16,18-24,27,30-31,37H,1,17,25-26,28-29H2,2-6H3/b33-20+/t31-,37-/m1/s1
InChIKeyTVZSXYMXMZKNFR-AWIUOUECSA-N
XLogP8.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.96
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S,6R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-Methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycycloheptan-1-one
CID 139608798

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one?
The IUPAC name of (5S,6R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one (CID 10930181) is (5S,6R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one.
What is the SMILES notation for (5S,6R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one?
The canonical SMILES for (5S,6R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one is C=C/C(=C\CC[C@H]1C(=O)C=C(OCC(C)C)C[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Sc1ccccc1.
What is the InChIKey of (5S,6R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one?
The InChIKey is TVZSXYMXMZKNFR-AWIUOUECSA-N. The full InChI is InChI=1S/C39H48O3SSi/c1-7-33(43-34-18-11-8-12-19-34)20-17-25-37-31(26-32(27-38(37)40)41-28-30(2)3)29-42-44(39(4,5)6,35-21-13-9-14-22-35)36-23-15-10-16-24-36/h7-16,18-24,27,30-31,37H,1,17,25-26,28-29H2,2-6H3/b33-20+/t31-,37-/m1/s1.
What are the key properties of (5S,6R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one?
(5S,6R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one has a molecular weight of 624.96 g/mol, XLogP of 8.97, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one is sourced from PubChem (CID 10930181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).