[(1S,4R,5R)-4,5-dihydroxy-1-[(2R,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]pentadecyl] methanesulfonate

C24H44O8S — CID 11420494

IUPAC[(1S,4R,5R)-4,5-dihydroxy-1-[(2R,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]pentadecyl] methanesulfonate
SMILESCCCCCCCCCC[C@@H](O)[C@H](O)CC[C@H](OS(C)(=O)=O)[C@H]1CC[C@H]([C@H]2CCC(=O)O2)O1
InChIInChI=1S/C24H44O8S/c1-3-4-5-6-7-8-9-10-11-18(25)19(26)12-13-23(32-33(2,28)29)22-15-14-20(30-22)21-16-17-24(27)31-21/h18-23,25-26H,3-17H2,1-2H3/t18-,19-,20-,21-,22-,23+/m1/s1
InChIKeyOYVMBDFAERCCRP-RCQJKQRMSA-N
MW492.68 g/mol
LogP3.62
Rot. Bonds17

About [(1S,4R,5R)-4,5-dihydroxy-1-[(2R,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]pentadecyl] methanesulfonate

[(1S,4R,5R)-4,5-dihydroxy-1-[(2R,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]pentadecyl] methanesulfonate (PubChem CID 11420494) has the molecular formula C24H44O8S and a molecular weight of 492.68 g/mol. Its IUPAC name is [(1S,4R,5R)-4,5-dihydroxy-1-[(2R,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]pentadecyl] methanesulfonate.

Molecular Properties

Compound Name[(1S,4R,5R)-4,5-dihydroxy-1-[(2R,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]pentadecyl] methanesulfonate
PubChem CID11420494
Molecular FormulaC24H44O8S
Molecular Weight492.68 g/mol
Exact Mass492.28
IUPAC Name[(1S,4R,5R)-4,5-dihydroxy-1-[(2R,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]pentadecyl] methanesulfonate
SMILESCCCCCCCCCC[C@@H](O)[C@H](O)CC[C@H](OS(C)(=O)=O)[C@H]1CC[C@H]([C@H]2CCC(=O)O2)O1
InChIInChI=1S/C24H44O8S/c1-3-4-5-6-7-8-9-10-11-18(25)19(26)12-13-23(32-33(2,28)29)22-15-14-20(30-22)21-16-17-24(27)31-21/h18-23,25-26H,3-17H2,1-2H3/t18-,19-,20-,21-,22-,23+/m1/s1
InChIKeyOYVMBDFAERCCRP-RCQJKQRMSA-N
XLogP3.62
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.68
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-one
CID 11099459
(5S)-5-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]oxolan-2-one
CID 11488203
(5R)-5-[(2S,5S)-5-[(1R)-3-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypropyl]oxolan-2-yl]oxolan-2-one
CID 10671431
(5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-one
CID 139039707
(5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-one
CID 11748091
(1S)-1-[(2S,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol
CID 11533144
[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]ethyl] methanesulfonate
CID 10604124
(5S)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-one
CID 10849816
(5R)-5-[(2R,5S)-5-[(2R,5S)-5-[(1S)-1-hydroxy-4-phenylmethoxybutyl]oxolan-2-yl]oxolan-2-yl]oxolan-2-one
CID 11188896
(5S)-5-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxy-4-phenylmethoxybutyl]oxolan-2-yl]oxolan-2-yl]oxolan-2-one
CID 11177177
1-(methoxymethoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]heptan-4-ol
CID 89207908
(6S)-6-[(1R)-1-hydroxyheptyl]oxan-2-one
CID 102407446

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R)-4,5-dihydroxy-1-[(2R,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]pentadecyl] methanesulfonate?
The IUPAC name of [(1S,4R,5R)-4,5-dihydroxy-1-[(2R,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]pentadecyl] methanesulfonate (CID 11420494) is [(1S,4R,5R)-4,5-dihydroxy-1-[(2R,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]pentadecyl] methanesulfonate.
What is the SMILES notation for [(1S,4R,5R)-4,5-dihydroxy-1-[(2R,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]pentadecyl] methanesulfonate?
The canonical SMILES for [(1S,4R,5R)-4,5-dihydroxy-1-[(2R,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]pentadecyl] methanesulfonate is CCCCCCCCCC[C@@H](O)[C@H](O)CC[C@H](OS(C)(=O)=O)[C@H]1CC[C@H]([C@H]2CCC(=O)O2)O1.
What is the InChIKey of [(1S,4R,5R)-4,5-dihydroxy-1-[(2R,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]pentadecyl] methanesulfonate?
The InChIKey is OYVMBDFAERCCRP-RCQJKQRMSA-N. The full InChI is InChI=1S/C24H44O8S/c1-3-4-5-6-7-8-9-10-11-18(25)19(26)12-13-23(32-33(2,28)29)22-15-14-20(30-22)21-16-17-24(27)31-21/h18-23,25-26H,3-17H2,1-2H3/t18-,19-,20-,21-,22-,23+/m1/s1.
What are the key properties of [(1S,4R,5R)-4,5-dihydroxy-1-[(2R,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]pentadecyl] methanesulfonate?
[(1S,4R,5R)-4,5-dihydroxy-1-[(2R,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]pentadecyl] methanesulfonate has a molecular weight of 492.68 g/mol, XLogP of 3.62, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R)-4,5-dihydroxy-1-[(2R,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]pentadecyl] methanesulfonate is sourced from PubChem (CID 11420494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).