[(2S)-2-hydroxy-2-[(2R,5R)-5-[(1R,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate

C32H56O8S — CID 10963054

IUPAC[(2S)-2-hydroxy-2-[(2R,5R)-5-[(1R,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@H](O)CC[C@@H](O)[C@H]1CC[C@H]([C@@H](O)COS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C32H56O8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-27(33)28(34)20-21-29(35)31-22-23-32(40-31)30(36)24-39-41(37,38)26-18-16-25(2)17-19-26/h16-19,27-36H,3-15,20-24H2,1-2H3/t27-,28-,29-,30+,31-,32-/m1/s1
InChIKeyXZOZJDIBMPADGP-MVGAOACFSA-N
MW600.86 g/mol
LogP5.56
Rot. Bonds23

About [(2S)-2-hydroxy-2-[(2R,5R)-5-[(1R,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate

[(2S)-2-hydroxy-2-[(2R,5R)-5-[(1R,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate (PubChem CID 10963054) has the molecular formula C32H56O8S and a molecular weight of 600.86 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-[(2R,5R)-5-[(1R,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-2-[(2R,5R)-5-[(1R,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate
PubChem CID10963054
Molecular FormulaC32H56O8S
Molecular Weight600.86 g/mol
Exact Mass600.37
IUPAC Name[(2S)-2-hydroxy-2-[(2R,5R)-5-[(1R,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@H](O)CC[C@@H](O)[C@H]1CC[C@H]([C@@H](O)COS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C32H56O8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-27(33)28(34)20-21-29(35)31-22-23-32(40-31)30(36)24-39-41(37,38)26-18-16-25(2)17-19-26/h16-19,27-36H,3-15,20-24H2,1-2H3/t27-,28-,29-,30+,31-,32-/m1/s1
InChIKeyXZOZJDIBMPADGP-MVGAOACFSA-N
XLogP5.56
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.86
LogP ≤ 55.56
H-Bond Donors ≤ 54
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'}

Analyze [(2S)-2-hydroxy-2-[(2R,5R)-5-[(1R,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

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CID 34205
[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
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CID 11120656
(2,3-Dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) 4-methylbenzenesulfonate
CID 313004
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CID 192214
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CID 14679509
[5-[(2,2-Dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 72967150
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 9913472
2-Hydroxy-3-(octadecyloxy)propyl 4-methylbenzenesulfonate
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(R)-1-O-Hexadecyl-3-(p-toluenesulfonyl)-glycerol
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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-2-[(2R,5R)-5-[(1R,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-hydroxy-2-[(2R,5R)-5-[(1R,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate (CID 10963054) is [(2S)-2-hydroxy-2-[(2R,5R)-5-[(1R,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-hydroxy-2-[(2R,5R)-5-[(1R,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-hydroxy-2-[(2R,5R)-5-[(1R,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate is CCCCCCCCCCCCCC[C@@H](O)[C@H](O)CC[C@@H](O)[C@H]1CC[C@H]([C@@H](O)COS(=O)(=O)c2ccc(C)cc2)O1.
What is the InChIKey of [(2S)-2-hydroxy-2-[(2R,5R)-5-[(1R,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate?
The InChIKey is XZOZJDIBMPADGP-MVGAOACFSA-N. The full InChI is InChI=1S/C32H56O8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-27(33)28(34)20-21-29(35)31-22-23-32(40-31)30(36)24-39-41(37,38)26-18-16-25(2)17-19-26/h16-19,27-36H,3-15,20-24H2,1-2H3/t27-,28-,29-,30+,31-,32-/m1/s1.
What are the key properties of [(2S)-2-hydroxy-2-[(2R,5R)-5-[(1R,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate?
[(2S)-2-hydroxy-2-[(2R,5R)-5-[(1R,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate has a molecular weight of 600.86 g/mol, XLogP of 5.56, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-2-[(2R,5R)-5-[(1R,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10963054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).