(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

C37H64O7 — CID 11238982

IUPAC(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
SMILESCCCCCCCCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CC/C=C/CCCCCC[C@@H](O)CC3=C[C@H](C)OC3=O)O2)O1
InChIInChI=1S/C37H64O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h12,15,26,28,30-36,38-40H,3-11,13-14,16-25,27H2,1-2H3/b15-12+/t28-,30+,31+,32+,33-,34+,35-,36-/m0/s1
InChIKeyGLSCNERRQVPPGZ-QWHANXEKSA-N
MW620.91 g/mol
LogP7.63
Rot. Bonds24

About (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

(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 (PubChem CID 11238982) has the molecular formula C37H64O7 and a molecular weight of 620.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11238982
Molecular FormulaC37H64O7
Molecular Weight620.91 g/mol
Exact Mass620.47
IUPAC Name(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
SMILESCCCCCCCCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CC/C=C/CCCCCC[C@@H](O)CC3=C[C@H](C)OC3=O)O2)O1
InChIInChI=1S/C37H64O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h12,15,26,28,30-36,38-40H,3-11,13-14,16-25,27H2,1-2H3/b15-12+/t28-,30+,31+,32+,33-,34+,35-,36-/m0/s1
InChIKeyGLSCNERRQVPPGZ-QWHANXEKSA-N
XLogP7.63
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.91
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 129379329
(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 25149220
4-[(2S,13S)-2,13-dihydroxy-13-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 5459105
(2R)-4-[(2S,11R)-2,11-dihydroxy-11-[(2R,5S)-5-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one
CID 163081270
(2S)-4-[(2R,11R)-2,11-dihydroxy-11-[(2S,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one
CID 154497160
(2S)-4-[(2R,13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,4S)-1,4-dihydroxytridecyl]oxolan-2-yl]oxolan-2-yl]-2,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one
CID 100973139
4-[2,10-dihydroxy-10-[6-[5-(1-hydroxytridecyl)oxolan-2-yl]oxan-2-yl]decyl]-2-methyl-2H-furan-5-one
CID 85083740
(2S)-4-[2,8-dihydroxy-9-[5-[5-(1-hydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
CID 10394138
2-methyl-4-[2,8,13-trihydroxy-13-[5-(1-hydroxypentadec-3-enyl)oxolan-2-yl]tridecyl]-2H-furan-5-one
CID 163006997

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CC/C=C/CCCCCC[C@@H](O)CC3=C[C@H](C)OC3=O)O2)O1.
What is the InChIKey of (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?
The InChIKey is GLSCNERRQVPPGZ-QWHANXEKSA-N. The full InChI is InChI=1S/C37H64O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h12,15,26,28,30-36,38-40H,3-11,13-14,16-25,27H2,1-2H3/b15-12+/t28-,30+,31+,32+,33-,34+,35-,36-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 620.91 g/mol, XLogP of 7.63, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11238982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).