(2R)-4-[(2S,13S)-13-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxypentadecyl]oxolan-2-yl]-2,13-dihydroxy-8-oxotridecyl]-2-methyl-2H-furan-5-one

C37H66O8 — CID 162789589

IUPAC(2R)-4-[(2S,13S)-13-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxypentadecyl]oxolan-2-yl]-2,13-dihydroxy-8-oxotridecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCC[C@H](O)CCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCCC(=O)CCCCC[C@H](O)CC2=C[C@@H](C)OC2=O)O1
InChIInChI=1S/C37H66O8/c1-3-4-5-6-7-8-10-17-30(38)19-13-15-22-33(41)35-24-25-36(45-35)34(42)23-16-14-20-31(39)18-11-9-12-21-32(40)27-29-26-28(2)44-37(29)43/h26,28,30,32-36,38,40-42H,3-25,27H2,1-2H3/t28-,30+,32+,33-,34+,35+,36+/m1/s1
InChIKeyNLPWJBKRWNLGRG-WFKBACMHSA-N
MW638.93 g/mol
LogP7.02
Rot. Bonds28

About (2R)-4-[(2S,13S)-13-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxypentadecyl]oxolan-2-yl]-2,13-dihydroxy-8-oxotridecyl]-2-methyl-2H-furan-5-one

(2R)-4-[(2S,13S)-13-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxypentadecyl]oxolan-2-yl]-2,13-dihydroxy-8-oxotridecyl]-2-methyl-2H-furan-5-one (PubChem CID 162789589) has the molecular formula C37H66O8 and a molecular weight of 638.93 g/mol. Its IUPAC name is (2R)-4-[(2S,13S)-13-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxypentadecyl]oxolan-2-yl]-2,13-dihydroxy-8-oxotridecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-4-[(2S,13S)-13-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxypentadecyl]oxolan-2-yl]-2,13-dihydroxy-8-oxotridecyl]-2-methyl-2H-furan-5-one
PubChem CID162789589
Molecular FormulaC37H66O8
Molecular Weight638.93 g/mol
Exact Mass638.48
IUPAC Name(2R)-4-[(2S,13S)-13-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxypentadecyl]oxolan-2-yl]-2,13-dihydroxy-8-oxotridecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCC[C@H](O)CCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCCC(=O)CCCCC[C@H](O)CC2=C[C@@H](C)OC2=O)O1
InChIInChI=1S/C37H66O8/c1-3-4-5-6-7-8-10-17-30(38)19-13-15-22-33(41)35-24-25-36(45-35)34(42)23-16-14-20-31(39)18-11-9-12-21-32(40)27-29-26-28(2)44-37(29)43/h26,28,30,32-36,38,40-42H,3-25,27H2,1-2H3/t28-,30+,32+,33-,34+,35+,36+/m1/s1
InChIKeyNLPWJBKRWNLGRG-WFKBACMHSA-N
XLogP7.02
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.93
LogP ≤ 57.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-4-[(2S,13S)-13-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxypentadecyl]oxolan-2-yl]-2,13-dihydroxy-8-oxotridecyl]-2-methyl-2H-furan-5-one with MolForge

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Related Compounds

(2R)-4-[(2S,15R)-2,15-dihydroxy-15-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one
CID 163034990
(2S)-4-[(2R,13S)-2,13-dihydroxy-13-[(2R,5S)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-6-oxotridecyl]-2-methyl-2H-furan-5-one
CID 162901027
(2S)-2-methyl-4-[(2R,13R)-2,6,13-trihydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2H-furan-5-one
CID 102149154
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
(2S)-2-methyl-4-[(2R,8R,15R)-2,8,15-trihydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2H-furan-5-one
CID 44593342
(2R)-2-methyl-4-[(2R,8S,15R)-2,8,15-trihydroxy-15-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2H-furan-5-one
CID 163010106
(2S)-2-methyl-4-[(2R)-2,8,15-trihydroxy-15-[(2R,5S)-5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-furan-5-one
CID 10794005
(2R)-2-methyl-4-[(2S,6S,11R,17R)-2,6,11,17-tetrahydroxy-17-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]heptadecyl]-2H-furan-5-one
CID 162959216
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2S,13S)-13-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxypentadecyl]oxolan-2-yl]-2,13-dihydroxy-8-oxotridecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2R)-4-[(2S,13S)-13-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxypentadecyl]oxolan-2-yl]-2,13-dihydroxy-8-oxotridecyl]-2-methyl-2H-furan-5-one (CID 162789589) is (2R)-4-[(2S,13S)-13-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxypentadecyl]oxolan-2-yl]-2,13-dihydroxy-8-oxotridecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2R)-4-[(2S,13S)-13-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxypentadecyl]oxolan-2-yl]-2,13-dihydroxy-8-oxotridecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2R)-4-[(2S,13S)-13-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxypentadecyl]oxolan-2-yl]-2,13-dihydroxy-8-oxotridecyl]-2-methyl-2H-furan-5-one is CCCCCCCCC[C@H](O)CCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCCC(=O)CCCCC[C@H](O)CC2=C[C@@H](C)OC2=O)O1.
What is the InChIKey of (2R)-4-[(2S,13S)-13-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxypentadecyl]oxolan-2-yl]-2,13-dihydroxy-8-oxotridecyl]-2-methyl-2H-furan-5-one?
The InChIKey is NLPWJBKRWNLGRG-WFKBACMHSA-N. The full InChI is InChI=1S/C37H66O8/c1-3-4-5-6-7-8-10-17-30(38)19-13-15-22-33(41)35-24-25-36(45-35)34(42)23-16-14-20-31(39)18-11-9-12-21-32(40)27-29-26-28(2)44-37(29)43/h26,28,30,32-36,38,40-42H,3-25,27H2,1-2H3/t28-,30+,32+,33-,34+,35+,36+/m1/s1.
What are the key properties of (2R)-4-[(2S,13S)-13-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxypentadecyl]oxolan-2-yl]-2,13-dihydroxy-8-oxotridecyl]-2-methyl-2H-furan-5-one?
(2R)-4-[(2S,13S)-13-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxypentadecyl]oxolan-2-yl]-2,13-dihydroxy-8-oxotridecyl]-2-methyl-2H-furan-5-one has a molecular weight of 638.93 g/mol, XLogP of 7.02, 28 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(2S,13S)-13-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxypentadecyl]oxolan-2-yl]-2,13-dihydroxy-8-oxotridecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 162789589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).