2-(hydroxymethyl)-4-phenylmethoxy-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one

C27H34O3S — CID 70585522

IUPAC2-(hydroxymethyl)-4-phenylmethoxy-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one
SMILESCCCCCC=CC(Sc1ccccc1)C1C(OCc2ccccc2)CC(=O)C1CO
InChIInChI=1S/C27H34O3S/c1-2-3-4-5-12-17-26(31-22-15-10-7-11-16-22)27-23(19-28)24(29)18-25(27)30-20-21-13-8-6-9-14-21/h6-17,23,25-28H,2-5,18-20H2,1H3
InChIKeyCIDWJBSQAPDCGG-UHFFFAOYSA-N
MW438.63 g/mol
LogP6.07
Rot. Bonds12

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

2-(hydroxymethyl)-4-phenylmethoxy-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one (PubChem CID 70585522) has the molecular formula C27H34O3S and a molecular weight of 438.63 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-phenylmethoxy-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-phenylmethoxy-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one
PubChem CID70585522
Molecular FormulaC27H34O3S
Molecular Weight438.63 g/mol
Exact Mass438.22
IUPAC Name2-(hydroxymethyl)-4-phenylmethoxy-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one
SMILESCCCCCC=CC(Sc1ccccc1)C1C(OCc2ccccc2)CC(=O)C1CO
InChIInChI=1S/C27H34O3S/c1-2-3-4-5-12-17-26(31-22-15-10-7-11-16-22)27-23(19-28)24(29)18-25(27)30-20-21-13-8-6-9-14-21/h6-17,23,25-28H,2-5,18-20H2,1H3
InChIKeyCIDWJBSQAPDCGG-UHFFFAOYSA-N
XLogP6.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.63
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-4-phenylmethoxy-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one?
The IUPAC name of 2-(hydroxymethyl)-4-phenylmethoxy-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one (CID 70585522) is 2-(hydroxymethyl)-4-phenylmethoxy-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one.
What is the SMILES notation for 2-(hydroxymethyl)-4-phenylmethoxy-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one?
The canonical SMILES for 2-(hydroxymethyl)-4-phenylmethoxy-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one is CCCCCC=CC(Sc1ccccc1)C1C(OCc2ccccc2)CC(=O)C1CO.
What is the InChIKey of 2-(hydroxymethyl)-4-phenylmethoxy-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one?
The InChIKey is CIDWJBSQAPDCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O3S/c1-2-3-4-5-12-17-26(31-22-15-10-7-11-16-22)27-23(19-28)24(29)18-25(27)30-20-21-13-8-6-9-14-21/h6-17,23,25-28H,2-5,18-20H2,1H3.
What are the key properties of 2-(hydroxymethyl)-4-phenylmethoxy-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one?
2-(hydroxymethyl)-4-phenylmethoxy-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one has a molecular weight of 438.63 g/mol, XLogP of 6.07, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-phenylmethoxy-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one is sourced from PubChem (CID 70585522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).