3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycycloheptan-1-one

C37H40O3SSi — CID 139608798

IUPAC3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycycloheptan-1-one
SMILESCOC=C(C)C(C)(Sc1ccccc1)C1CC(=O)CCCC1O[Si](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H40O3SSi/c1-29(28-39-3)37(2,41-31-18-8-4-9-19-31)35-27-30(38)17-16-26-36(35)40-42(32-20-10-5-11-21-32,33-22-12-6-13-23-33)34-24-14-7-15-25-34/h4-15,18-25,28,35-36H,16-17,26-27H2,1-3H3
InChIKeySGEAXMUMYOKVGA-UHFFFAOYSA-N
MW592.88 g/mol
LogP6.90
Rot. Bonds10

About 3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycycloheptan-1-one

3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycycloheptan-1-one (PubChem CID 139608798) has the molecular formula C37H40O3SSi and a molecular weight of 592.88 g/mol. Its IUPAC name is 3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycycloheptan-1-one.

Molecular Properties

Compound Name3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycycloheptan-1-one
PubChem CID139608798
Molecular FormulaC37H40O3SSi
Molecular Weight592.88 g/mol
Exact Mass592.25
IUPAC Name3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycycloheptan-1-one
SMILESCOC=C(C)C(C)(Sc1ccccc1)C1CC(=O)CCCC1O[Si](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H40O3SSi/c1-29(28-39-3)37(2,41-31-18-8-4-9-19-31)35-27-30(38)17-16-26-36(35)40-42(32-20-10-5-11-21-32,33-22-12-6-13-23-33)34-24-14-7-15-25-34/h4-15,18-25,28,35-36H,16-17,26-27H2,1-3H3
InChIKeySGEAXMUMYOKVGA-UHFFFAOYSA-N
XLogP6.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.88
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycycloheptan-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-(4-Methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycyclopentan-1-one
CID 139608710
4-[Tert-butyl(dimethyl)silyl]oxy-3-(4-methoxy-2-phenylsulfanylbut-3-en-2-yl)cyclohexan-1-one
CID 139608757
(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

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycycloheptan-1-one?
The IUPAC name of 3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycycloheptan-1-one (CID 139608798) is 3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycycloheptan-1-one.
What is the SMILES notation for 3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycycloheptan-1-one?
The canonical SMILES for 3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycycloheptan-1-one is COC=C(C)C(C)(Sc1ccccc1)C1CC(=O)CCCC1O[Si](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycycloheptan-1-one?
The InChIKey is SGEAXMUMYOKVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40O3SSi/c1-29(28-39-3)37(2,41-31-18-8-4-9-19-31)35-27-30(38)17-16-26-36(35)40-42(32-20-10-5-11-21-32,33-22-12-6-13-23-33)34-24-14-7-15-25-34/h4-15,18-25,28,35-36H,16-17,26-27H2,1-3H3.
What are the key properties of 3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycycloheptan-1-one?
3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycycloheptan-1-one has a molecular weight of 592.88 g/mol, XLogP of 6.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycycloheptan-1-one is sourced from PubChem (CID 139608798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).