methyl 4-[(2R,3S)-3-[hydroxy-[(2S)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]methyl]oxiran-2-yl]butanoate

C21H32O5 — CID 122364732

IUPACmethyl 4-[(2R,3S)-3-[hydroxy-[(2S)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]methyl]oxiran-2-yl]butanoate
SMILESCCCCC/C=C/C[C@H]1C=CC(=O)C1C(O)[C@@H]1O[C@@H]1CCCC(=O)OC
InChIInChI=1S/C21H32O5/c1-3-4-5-6-7-8-10-15-13-14-16(22)19(15)20(24)21-17(26-21)11-9-12-18(23)25-2/h7-8,13-15,17,19-21,24H,3-6,9-12H2,1-2H3/b8-7+/t15-,17+,19?,20?,21+/m0/s1
InChIKeyMNDDUIACMHWCOF-ULSFNLEESA-N
MW364.48 g/mol
LogP3.36
Rot. Bonds12

About methyl 4-[(2R,3S)-3-[hydroxy-[(2S)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]methyl]oxiran-2-yl]butanoate

methyl 4-[(2R,3S)-3-[hydroxy-[(2S)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]methyl]oxiran-2-yl]butanoate (PubChem CID 122364732) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is methyl 4-[(2R,3S)-3-[hydroxy-[(2S)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]methyl]oxiran-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2R,3S)-3-[hydroxy-[(2S)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]methyl]oxiran-2-yl]butanoate
PubChem CID122364732
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Namemethyl 4-[(2R,3S)-3-[hydroxy-[(2S)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]methyl]oxiran-2-yl]butanoate
SMILESCCCCC/C=C/C[C@H]1C=CC(=O)C1C(O)[C@@H]1O[C@@H]1CCCC(=O)OC
InChIInChI=1S/C21H32O5/c1-3-4-5-6-7-8-10-15-13-14-16(22)19(15)20(24)21-17(26-21)11-9-12-18(23)25-2/h7-8,13-15,17,19-21,24H,3-6,9-12H2,1-2H3/b8-7+/t15-,17+,19?,20?,21+/m0/s1
InChIKeyMNDDUIACMHWCOF-ULSFNLEESA-N
XLogP3.36
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(2R,3S)-3-[hydroxy-[(2S)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]methyl]oxiran-2-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,5S)-5-[hydroxy-[(2S,3S)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]methyl]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one
CID 101372822
methyl (Z)-7-[(1R,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 177470035
methyl (Z)-7-[2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 23426010
methyl (Z)-7-[(1S,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 102278604
methyl (5Z,8Z)-10-[(2R,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate
CID 125183159
methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 53393996
methyl (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
CID 13049246
methyl (Z,11S)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoate
CID 6440118
methyl 4-[3-[(2Z,5Z,8Z)-1-acetyloxytetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate
CID 156679709
methyl 7-hydroxy-7-[(2R)-2-octyl-5-oxocyclopent-3-en-1-yl]heptanoate
CID 11152382
methyl 7-[(1R,2R)-2-(5,5-difluoro-4-oxooctyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 57029698
methyl 7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]heptanoate
CID 10383254

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,3S)-3-[hydroxy-[(2S)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]methyl]oxiran-2-yl]butanoate?
The IUPAC name of methyl 4-[(2R,3S)-3-[hydroxy-[(2S)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]methyl]oxiran-2-yl]butanoate (CID 122364732) is methyl 4-[(2R,3S)-3-[hydroxy-[(2S)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]methyl]oxiran-2-yl]butanoate.
What is the SMILES notation for methyl 4-[(2R,3S)-3-[hydroxy-[(2S)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]methyl]oxiran-2-yl]butanoate?
The canonical SMILES for methyl 4-[(2R,3S)-3-[hydroxy-[(2S)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]methyl]oxiran-2-yl]butanoate is CCCCC/C=C/C[C@H]1C=CC(=O)C1C(O)[C@@H]1O[C@@H]1CCCC(=O)OC.
What is the InChIKey of methyl 4-[(2R,3S)-3-[hydroxy-[(2S)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]methyl]oxiran-2-yl]butanoate?
The InChIKey is MNDDUIACMHWCOF-ULSFNLEESA-N. The full InChI is InChI=1S/C21H32O5/c1-3-4-5-6-7-8-10-15-13-14-16(22)19(15)20(24)21-17(26-21)11-9-12-18(23)25-2/h7-8,13-15,17,19-21,24H,3-6,9-12H2,1-2H3/b8-7+/t15-,17+,19?,20?,21+/m0/s1.
What are the key properties of methyl 4-[(2R,3S)-3-[hydroxy-[(2S)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]methyl]oxiran-2-yl]butanoate?
methyl 4-[(2R,3S)-3-[hydroxy-[(2S)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]methyl]oxiran-2-yl]butanoate has a molecular weight of 364.48 g/mol, XLogP of 3.36, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,3S)-3-[hydroxy-[(2S)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]methyl]oxiran-2-yl]butanoate is sourced from PubChem (CID 122364732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).