(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

C35H62O7 — CID 162901027

IUPAC(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
SMILESCCCCCCCCCCCC[C@@H](O)[C@@H]1CC[C@H]([C@@H](O)CCCCCCC(=O)CCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1
InChIInChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-16-13-12-14-18-29(36)19-17-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3/t27-,30+,31+,32-,33-,34+/m0/s1
InChIKeyKPQOLLIDVTVJGC-RTFPRIIHSA-N
MW594.87 g/mol
LogP7.27
Rot. Bonds26

About (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

(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 (PubChem CID 162901027) has the molecular formula C35H62O7 and a molecular weight of 594.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162901027
Molecular FormulaC35H62O7
Molecular Weight594.87 g/mol
Exact Mass594.45
IUPAC Name(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
SMILESCCCCCCCCCCCC[C@@H](O)[C@@H]1CC[C@H]([C@@H](O)CCCCCCC(=O)CCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1
InChIInChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-16-13-12-14-18-29(36)19-17-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3/t27-,30+,31+,32-,33-,34+/m0/s1
InChIKeyKPQOLLIDVTVJGC-RTFPRIIHSA-N
XLogP7.27
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.87
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
(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)-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
(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
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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCCCCC[C@@H](O)[C@@H]1CC[C@H]([C@@H](O)CCCCCCC(=O)CCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1.
What is the InChIKey of (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?
The InChIKey is KPQOLLIDVTVJGC-RTFPRIIHSA-N. The full InChI is InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-16-13-12-14-18-29(36)19-17-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3/t27-,30+,31+,32-,33-,34+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 594.87 g/mol, XLogP of 7.27, 26 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162901027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).