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

C35H62O6 — CID 154496381

IUPAC(2S)-4-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@@H](O)[C@@H]1CC[C@H]([C@H](O)CCCCC(=O)CCCCCCCC2=C[C@H](C)OC2=O)O1
InChIInChI=1S/C35H62O6/c1-3-4-5-6-7-8-9-10-14-17-23-31(37)33-25-26-34(41-33)32(38)24-19-18-22-30(36)21-16-13-11-12-15-20-29-27-28(2)40-35(29)39/h27-28,31-34,37-38H,3-26H2,1-2H3/t28-,31+,32+,33-,34+/m0/s1
InChIKeyRVFWPTBBKKTQCR-BQLMPCFQSA-N
MW578.88 g/mol
LogP8.30
Rot. Bonds26

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

(2S)-4-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one (PubChem CID 154496381) has the molecular formula C35H62O6 and a molecular weight of 578.88 g/mol. Its IUPAC name is (2S)-4-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one
PubChem CID154496381
Molecular FormulaC35H62O6
Molecular Weight578.88 g/mol
Exact Mass578.45
IUPAC Name(2S)-4-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@@H](O)[C@@H]1CC[C@H]([C@H](O)CCCCC(=O)CCCCCCCC2=C[C@H](C)OC2=O)O1
InChIInChI=1S/C35H62O6/c1-3-4-5-6-7-8-9-10-14-17-23-31(37)33-25-26-34(41-33)32(38)24-19-18-22-30(36)21-16-13-11-12-15-20-29-27-28(2)40-35(29)39/h27-28,31-34,37-38H,3-26H2,1-2H3/t28-,31+,32+,33-,34+/m0/s1
InChIKeyRVFWPTBBKKTQCR-BQLMPCFQSA-N
XLogP8.30
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.88
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(2S)-4-[13-hydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 101218919
(2S)-4-[(17S)-17-hydroxy-17-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]heptadecyl]-2-methyl-2H-furan-5-one
CID 162880099
(2R)-4-[(8R,13R)-8,13-dihydroxy-13-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 162966511
(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
(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
(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)-4-[(10R)-10-hydroxy-10-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]decyl]-2-methyl-2H-furan-5-one
CID 171120673
(2S)-4-[(13R)-13-hydroxy-13-[(2S,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 154496465
(2S)-4-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(2R,5R)-5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one
CID 10962901
(2R)-4-[(13S,15R)-13,15-dihydroxy-15-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one
CID 125037722
(2S)-2-methyl-4-[(3R,8R,13R)-3,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
CID 162927332
(2R)-4-[(13R)-13-[(2S,5S)-5-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxydodecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one
CID 162990660

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one (CID 154496381) is (2S)-4-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCC[C@@H](O)[C@@H]1CC[C@H]([C@H](O)CCCCC(=O)CCCCCCCC2=C[C@H](C)OC2=O)O1.
What is the InChIKey of (2S)-4-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one?
The InChIKey is RVFWPTBBKKTQCR-BQLMPCFQSA-N. The full InChI is InChI=1S/C35H62O6/c1-3-4-5-6-7-8-9-10-14-17-23-31(37)33-25-26-34(41-33)32(38)24-19-18-22-30(36)21-16-13-11-12-15-20-29-27-28(2)40-35(29)39/h27-28,31-34,37-38H,3-26H2,1-2H3/t28-,31+,32+,33-,34+/m0/s1.
What are the key properties of (2S)-4-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one has a molecular weight of 578.88 g/mol, XLogP of 8.30, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 154496381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).