[2-(acetyloxymethyl)-6-hydroxy-6-[2-hydroxy-2-non-6-ynyl-5-oxo-4-(2-phenylethylsulfanyl)cyclopent-3-en-1-yl]hexyl] acetate

C33H46O7S — CID 19897187

IUPAC[2-(acetyloxymethyl)-6-hydroxy-6-[2-hydroxy-2-non-6-ynyl-5-oxo-4-(2-phenylethylsulfanyl)cyclopent-3-en-1-yl]hexyl] acetate
SMILESCCC#CCCCCCC1(O)C=C(SCCc2ccccc2)C(=O)C1C(O)CCCC(COC(C)=O)COC(C)=O
InChIInChI=1S/C33H46O7S/c1-4-5-6-7-8-9-13-20-33(38)22-30(41-21-19-27-15-11-10-12-16-27)32(37)31(33)29(36)18-14-17-28(23-39-25(2)34)24-40-26(3)35/h10-12,15-16,22,28-29,31,36,38H,4,7-9,13-14,17-21,23-24H2,1-3H3
InChIKeyADMXEFKSNOIJEM-UHFFFAOYSA-N
MW586.79 g/mol
LogP5.41
Rot. Bonds18

About [2-(acetyloxymethyl)-6-hydroxy-6-[2-hydroxy-2-non-6-ynyl-5-oxo-4-(2-phenylethylsulfanyl)cyclopent-3-en-1-yl]hexyl] acetate

[2-(acetyloxymethyl)-6-hydroxy-6-[2-hydroxy-2-non-6-ynyl-5-oxo-4-(2-phenylethylsulfanyl)cyclopent-3-en-1-yl]hexyl] acetate (PubChem CID 19897187) has the molecular formula C33H46O7S and a molecular weight of 586.79 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-6-hydroxy-6-[2-hydroxy-2-non-6-ynyl-5-oxo-4-(2-phenylethylsulfanyl)cyclopent-3-en-1-yl]hexyl] acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-6-hydroxy-6-[2-hydroxy-2-non-6-ynyl-5-oxo-4-(2-phenylethylsulfanyl)cyclopent-3-en-1-yl]hexyl] acetate
PubChem CID19897187
Molecular FormulaC33H46O7S
Molecular Weight586.79 g/mol
Exact Mass586.30
IUPAC Name[2-(acetyloxymethyl)-6-hydroxy-6-[2-hydroxy-2-non-6-ynyl-5-oxo-4-(2-phenylethylsulfanyl)cyclopent-3-en-1-yl]hexyl] acetate
SMILESCCC#CCCCCCC1(O)C=C(SCCc2ccccc2)C(=O)C1C(O)CCCC(COC(C)=O)COC(C)=O
InChIInChI=1S/C33H46O7S/c1-4-5-6-7-8-9-13-20-33(38)22-30(41-21-19-27-15-11-10-12-16-27)32(37)31(33)29(36)18-14-17-28(23-39-25(2)34)24-40-26(3)35/h10-12,15-16,22,28-29,31,36,38H,4,7-9,13-14,17-21,23-24H2,1-3H3
InChIKeyADMXEFKSNOIJEM-UHFFFAOYSA-N
XLogP5.41
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.79
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-6-hydroxy-6-[2-hydroxy-2-non-6-ynyl-5-oxo-4-(2-phenylethylsulfanyl)cyclopent-3-en-1-yl]hexyl] acetate?
The IUPAC name of [2-(acetyloxymethyl)-6-hydroxy-6-[2-hydroxy-2-non-6-ynyl-5-oxo-4-(2-phenylethylsulfanyl)cyclopent-3-en-1-yl]hexyl] acetate (CID 19897187) is [2-(acetyloxymethyl)-6-hydroxy-6-[2-hydroxy-2-non-6-ynyl-5-oxo-4-(2-phenylethylsulfanyl)cyclopent-3-en-1-yl]hexyl] acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-6-hydroxy-6-[2-hydroxy-2-non-6-ynyl-5-oxo-4-(2-phenylethylsulfanyl)cyclopent-3-en-1-yl]hexyl] acetate?
The canonical SMILES for [2-(acetyloxymethyl)-6-hydroxy-6-[2-hydroxy-2-non-6-ynyl-5-oxo-4-(2-phenylethylsulfanyl)cyclopent-3-en-1-yl]hexyl] acetate is CCC#CCCCCCC1(O)C=C(SCCc2ccccc2)C(=O)C1C(O)CCCC(COC(C)=O)COC(C)=O.
What is the InChIKey of [2-(acetyloxymethyl)-6-hydroxy-6-[2-hydroxy-2-non-6-ynyl-5-oxo-4-(2-phenylethylsulfanyl)cyclopent-3-en-1-yl]hexyl] acetate?
The InChIKey is ADMXEFKSNOIJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46O7S/c1-4-5-6-7-8-9-13-20-33(38)22-30(41-21-19-27-15-11-10-12-16-27)32(37)31(33)29(36)18-14-17-28(23-39-25(2)34)24-40-26(3)35/h10-12,15-16,22,28-29,31,36,38H,4,7-9,13-14,17-21,23-24H2,1-3H3.
What are the key properties of [2-(acetyloxymethyl)-6-hydroxy-6-[2-hydroxy-2-non-6-ynyl-5-oxo-4-(2-phenylethylsulfanyl)cyclopent-3-en-1-yl]hexyl] acetate?
[2-(acetyloxymethyl)-6-hydroxy-6-[2-hydroxy-2-non-6-ynyl-5-oxo-4-(2-phenylethylsulfanyl)cyclopent-3-en-1-yl]hexyl] acetate has a molecular weight of 586.79 g/mol, XLogP of 5.41, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-6-hydroxy-6-[2-hydroxy-2-non-6-ynyl-5-oxo-4-(2-phenylethylsulfanyl)cyclopent-3-en-1-yl]hexyl] acetate is sourced from PubChem (CID 19897187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).