(2S)-4-[(E,13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]-2,5-dihydrofuran-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one

C35H60O5 — CID 11103701

IUPAC(2S)-4-[(E,13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]-2,5-dihydrofuran-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@@H](O)[C@H]1C=C[C@H]([C@H](O)CCCCCCCCC/C=C/CC2=C[C@H](C)OC2=O)O1
InChIInChI=1S/C35H60O5/c1-3-4-5-6-7-8-12-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)39-35(30)38/h17,20,26-29,31-34,36-37H,3-16,18-19,21-25H2,1-2H3/b20-17+/t29-,31+,32+,33+,34+/m0/s1
InChIKeyOIRKWVOAXMRVLD-GJYBXIQISA-N
MW560.86 g/mol
LogP8.67
Rot. Bonds25

About (2S)-4-[(E,13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]-2,5-dihydrofuran-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one

(2S)-4-[(E,13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]-2,5-dihydrofuran-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one (PubChem CID 11103701) has the molecular formula C35H60O5 and a molecular weight of 560.86 g/mol. Its IUPAC name is (2S)-4-[(E,13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]-2,5-dihydrofuran-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(E,13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]-2,5-dihydrofuran-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one
PubChem CID11103701
Molecular FormulaC35H60O5
Molecular Weight560.86 g/mol
Exact Mass560.44
IUPAC Name(2S)-4-[(E,13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]-2,5-dihydrofuran-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@@H](O)[C@H]1C=C[C@H]([C@H](O)CCCCCCCCC/C=C/CC2=C[C@H](C)OC2=O)O1
InChIInChI=1S/C35H60O5/c1-3-4-5-6-7-8-12-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)39-35(30)38/h17,20,26-29,31-34,36-37H,3-16,18-19,21-25H2,1-2H3/b20-17+/t29-,31+,32+,33+,34+/m0/s1
InChIKeyOIRKWVOAXMRVLD-GJYBXIQISA-N
XLogP8.67
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.86
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-4-[(E,13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]-2,5-dihydrofuran-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one 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

(2R)-4-[(E,13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one
CID 11376432
4-(12,13-dihydroxydotriacont-16-enyl)-2-methyl-2H-furan-5-one
CID 163015609
(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 177443924
(2S)-2-methyl-4-[(2S,8R,13S)-2,8,13-trihydroxy-13-[(2R,5S)-5-[(E,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
CID 162894221
4-[(11S,12S,15Z,19Z)-11,12-dihydroxydotriaconta-15,19-dienyl]-2-methyl-2H-furan-5-one
CID 10603239
(2S)-2-methyl-4-[(2R,11R)-2,7,11-trihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one
CID 162922575
(2R)-4-[(Z)-hexacos-17-enyl]-2-methyl-2H-furan-5-one
CID 10939489
(2S)-4-[(E,2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridec-9-enyl]-2-methyl-2H-furan-5-one
CID 11238982
2-methyl-4-[2,8,13-trihydroxy-13-[5-(1-hydroxypentadec-3-enyl)oxolan-2-yl]tridecyl]-2H-furan-5-one
CID 163006997
2-methyl-4-[2,6,13-trihydroxy-13-[5-(1-hydroxypentadec-3-enyl)oxolan-2-yl]tridecyl]-2H-furan-5-one
CID 162964758
(2S)-2-methyl-4-[12-[(2S,5R)-5-[(Z,1R)-1,6,7-trihydroxyhexadec-10-enyl]oxolan-2-yl]dodecyl]-2H-furan-5-one
CID 10393904
(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 11319195

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(E,13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]-2,5-dihydrofuran-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(E,13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]-2,5-dihydrofuran-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one (CID 11103701) is (2S)-4-[(E,13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]-2,5-dihydrofuran-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(E,13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]-2,5-dihydrofuran-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(E,13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]-2,5-dihydrofuran-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCC[C@@H](O)[C@H]1C=C[C@H]([C@H](O)CCCCCCCCC/C=C/CC2=C[C@H](C)OC2=O)O1.
What is the InChIKey of (2S)-4-[(E,13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]-2,5-dihydrofuran-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one?
The InChIKey is OIRKWVOAXMRVLD-GJYBXIQISA-N. The full InChI is InChI=1S/C35H60O5/c1-3-4-5-6-7-8-12-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)39-35(30)38/h17,20,26-29,31-34,36-37H,3-16,18-19,21-25H2,1-2H3/b20-17+/t29-,31+,32+,33+,34+/m0/s1.
What are the key properties of (2S)-4-[(E,13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]-2,5-dihydrofuran-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(E,13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]-2,5-dihydrofuran-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one has a molecular weight of 560.86 g/mol, XLogP of 8.67, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(E,13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]-2,5-dihydrofuran-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 11103701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).