methyl 2-hydroxy-3-(2-hydroxypropylsulfanyl)-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]heptanoate

C24H42O5S — CID 57302282

IUPACmethyl 2-hydroxy-3-(2-hydroxypropylsulfanyl)-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]heptanoate
SMILESCCCCCCC=C[C@H]1CCC(=O)[C@@H]1CCCCC(SCC(C)O)C(O)C(=O)OC
InChIInChI=1S/C24H42O5S/c1-4-5-6-7-8-9-12-19-15-16-21(26)20(19)13-10-11-14-22(30-17-18(2)25)23(27)24(28)29-3/h9,12,18-20,22-23,25,27H,4-8,10-11,13-17H2,1-3H3/t18?,19-,20+,22?,23?/m0/s1
InChIKeyUXJYNINPBGBQGQ-SBZCJRAMSA-N
MW442.66 g/mol
LogP4.69
Rot. Bonds16

About methyl 2-hydroxy-3-(2-hydroxypropylsulfanyl)-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]heptanoate

methyl 2-hydroxy-3-(2-hydroxypropylsulfanyl)-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]heptanoate (PubChem CID 57302282) has the molecular formula C24H42O5S and a molecular weight of 442.66 g/mol. Its IUPAC name is methyl 2-hydroxy-3-(2-hydroxypropylsulfanyl)-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-(2-hydroxypropylsulfanyl)-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]heptanoate
PubChem CID57302282
Molecular FormulaC24H42O5S
Molecular Weight442.66 g/mol
Exact Mass442.28
IUPAC Namemethyl 2-hydroxy-3-(2-hydroxypropylsulfanyl)-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]heptanoate
SMILESCCCCCCC=C[C@H]1CCC(=O)[C@@H]1CCCCC(SCC(C)O)C(O)C(=O)OC
InChIInChI=1S/C24H42O5S/c1-4-5-6-7-8-9-12-19-15-16-21(26)20(19)13-10-11-14-22(30-17-18(2)25)23(27)24(28)29-3/h9,12,18-20,22-23,25,27H,4-8,10-11,13-17H2,1-3H3/t18?,19-,20+,22?,23?/m0/s1
InChIKeyUXJYNINPBGBQGQ-SBZCJRAMSA-N
XLogP4.69
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.66
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-hydroxy-3-(2-hydroxypropylsulfanyl)-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]heptanoate with MolForge

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Launch Full Analysis

Related Compounds

1-hydroxyethyl 3-ethenyl-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooctanoate
CID 57138544
methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 70629103
2-hydroxy-2-[4-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]butoxy]acetic acid
CID 54120122
trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one
CID 57296071
trans-(2R,3R)-2-(6,7-dihydroxy-5-oxohept-6-enyl)-3-[(E)-oct-1-enyl]cyclopentan-1-one
CID 173439856
methyl 3-hydroxy-2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]propanoate
CID 3369543
trans-(2R,3R)-2-(7-dimethoxyphosphorylheptyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 22808740
2-[hydroxy(2-hydroxypropoxy)methyl]-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoic acid
CID 57263277
trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxyoct-1-enyl)cyclopentan-1-one
CID 57017679
ethyl 8-[(1R,2R)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]-2-oxooctanoate
CID 57050180
2-fluoro-3-hydroxy-2-methoxy-7-[(1R,2R)-2-(4-methylhept-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 57198673
(2R,3R)-2-[7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methylpentanoic acid
CID 25425026

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-(2-hydroxypropylsulfanyl)-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 2-hydroxy-3-(2-hydroxypropylsulfanyl)-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]heptanoate (CID 57302282) is methyl 2-hydroxy-3-(2-hydroxypropylsulfanyl)-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 2-hydroxy-3-(2-hydroxypropylsulfanyl)-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 2-hydroxy-3-(2-hydroxypropylsulfanyl)-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]heptanoate is CCCCCCC=C[C@H]1CCC(=O)[C@@H]1CCCCC(SCC(C)O)C(O)C(=O)OC.
What is the InChIKey of methyl 2-hydroxy-3-(2-hydroxypropylsulfanyl)-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]heptanoate?
The InChIKey is UXJYNINPBGBQGQ-SBZCJRAMSA-N. The full InChI is InChI=1S/C24H42O5S/c1-4-5-6-7-8-9-12-19-15-16-21(26)20(19)13-10-11-14-22(30-17-18(2)25)23(27)24(28)29-3/h9,12,18-20,22-23,25,27H,4-8,10-11,13-17H2,1-3H3/t18?,19-,20+,22?,23?/m0/s1.
What are the key properties of methyl 2-hydroxy-3-(2-hydroxypropylsulfanyl)-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]heptanoate?
methyl 2-hydroxy-3-(2-hydroxypropylsulfanyl)-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]heptanoate has a molecular weight of 442.66 g/mol, XLogP of 4.69, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-(2-hydroxypropylsulfanyl)-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 57302282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).