(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

C39H70O8 — CID 100973139

IUPAC(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
SMILESCCCCCCCCC[C@H](O)CC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCC[C@@H](O)CC3=C[C@H](C)OC3=O)O2)O1
InChIInChI=1S/C39H70O8/c1-3-4-5-6-9-12-15-18-31(40)21-22-34(43)36-24-26-38(47-36)37-25-23-35(46-37)33(42)20-17-14-11-8-7-10-13-16-19-32(41)28-30-27-29(2)45-39(30)44/h27,29,31-38,40-43H,3-26,28H2,1-2H3/t29-,31-,32+,33+,34-,35+,36+,37+,38+/m0/s1
InChIKeyGLIXEIRMTDIPLZ-JGDYCLPLSA-N
MW666.98 g/mol
LogP7.61
Rot. Bonds27

About (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

(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 (PubChem CID 100973139) has the molecular formula C39H70O8 and a molecular weight of 666.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100973139
Molecular FormulaC39H70O8
Molecular Weight666.98 g/mol
Exact Mass666.51
IUPAC Name(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
SMILESCCCCCCCCC[C@H](O)CC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCC[C@@H](O)CC3=C[C@H](C)OC3=O)O2)O1
InChIInChI=1S/C39H70O8/c1-3-4-5-6-9-12-15-18-31(40)21-22-34(43)36-24-26-38(47-36)37-25-23-35(46-37)33(42)20-17-14-11-8-7-10-13-16-19-32(41)28-30-27-29(2)45-39(30)44/h27,29,31-38,40-43H,3-26,28H2,1-2H3/t29-,31-,32+,33+,34-,35+,36+,37+,38+/m0/s1
InChIKeyGLIXEIRMTDIPLZ-JGDYCLPLSA-N
XLogP7.61
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.98
LogP ≤ 57.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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)-2-methyl-4-[(2R,10R,13R)-2,10,13-trihydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
CID 10031872
(2S)-2-methyl-4-[(2R,8R,11R)-2,8,11-trihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxyheptadecyl]oxolan-2-yl]undecyl]-2H-furan-5-one
CID 10531988
(2S)-2-methyl-4-[(2R,8R,11R)-2,8,11-trihydroxy-11-[(2R,5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]undecyl]-2H-furan-5-one
CID 10031452
(2S)-2-methyl-4-[(2R,8R,11R)-2,8,11-trihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxypentadecyl]oxolan-2-yl]undecyl]-2H-furan-5-one
CID 44593503
4-[2,10-dihydroxy-10-[6-[5-(1-hydroxytridecyl)oxolan-2-yl]oxan-2-yl]decyl]-2-methyl-2H-furan-5-one
CID 85083740
2-methyl-4-[(13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
CID 10746508
(2S)-2-methyl-4-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
CID 10698767

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCC[C@H](O)CC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCC[C@@H](O)CC3=C[C@H](C)OC3=O)O2)O1.
What is the InChIKey of (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?
The InChIKey is GLIXEIRMTDIPLZ-JGDYCLPLSA-N. The full InChI is InChI=1S/C39H70O8/c1-3-4-5-6-9-12-15-18-31(40)21-22-34(43)36-24-26-38(47-36)37-25-23-35(46-37)33(42)20-17-14-11-8-7-10-13-16-19-32(41)28-30-27-29(2)45-39(30)44/h27,29,31-38,40-43H,3-26,28H2,1-2H3/t29-,31-,32+,33+,34-,35+,36+,37+,38+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 666.98 g/mol, XLogP of 7.61, 27 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100973139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).