2-(hydroxymethyl)-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one

C23H36O3SSi — CID 70585502

IUPAC2-(hydroxymethyl)-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one
SMILESCCCCCC=CC(Sc1ccccc1)C1C(O[Si](C)(C)C)CC(=O)C1CO
InChIInChI=1S/C23H36O3SSi/c1-5-6-7-8-12-15-22(27-18-13-10-9-11-14-18)23-19(17-24)20(25)16-21(23)26-28(2,3)4/h9-15,19,21-24H,5-8,16-17H2,1-4H3
InChIKeyMWNUWHZKFRALEY-UHFFFAOYSA-N
MW420.69 g/mol
LogP5.70
Rot. Bonds11

About 2-(hydroxymethyl)-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one

2-(hydroxymethyl)-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one (PubChem CID 70585502) has the molecular formula C23H36O3SSi and a molecular weight of 420.69 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one
PubChem CID70585502
Molecular FormulaC23H36O3SSi
Molecular Weight420.69 g/mol
Exact Mass420.22
IUPAC Name2-(hydroxymethyl)-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one
SMILESCCCCCC=CC(Sc1ccccc1)C1C(O[Si](C)(C)C)CC(=O)C1CO
InChIInChI=1S/C23H36O3SSi/c1-5-6-7-8-12-15-22(27-18-13-10-9-11-14-18)23-19(17-24)20(25)16-21(23)26-28(2,3)4/h9-15,19,21-24H,5-8,16-17H2,1-4H3
InChIKeyMWNUWHZKFRALEY-UHFFFAOYSA-N
XLogP5.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.69
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one?
The IUPAC name of 2-(hydroxymethyl)-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one (CID 70585502) is 2-(hydroxymethyl)-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one.
What is the SMILES notation for 2-(hydroxymethyl)-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one?
The canonical SMILES for 2-(hydroxymethyl)-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one is CCCCCC=CC(Sc1ccccc1)C1C(O[Si](C)(C)C)CC(=O)C1CO.
What is the InChIKey of 2-(hydroxymethyl)-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one?
The InChIKey is MWNUWHZKFRALEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O3SSi/c1-5-6-7-8-12-15-22(27-18-13-10-9-11-14-18)23-19(17-24)20(25)16-21(23)26-28(2,3)4/h9-15,19,21-24H,5-8,16-17H2,1-4H3.
What are the key properties of 2-(hydroxymethyl)-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one?
2-(hydroxymethyl)-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one has a molecular weight of 420.69 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one is sourced from PubChem (CID 70585502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).