[(2R)-2-hydroxy-2-[(2R,5R,6R)-5-(methoxymethoxy)-6-tetradecyloxan-2-yl]ethyl] 4-methylbenzenesulfonate

C30H52O7S — CID 11398825

IUPAC[(2R)-2-hydroxy-2-[(2R,5R,6R)-5-(methoxymethoxy)-6-tetradecyloxan-2-yl]ethyl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCC[C@H]1O[C@@H]([C@H](O)COS(=O)(=O)c2ccc(C)cc2)CC[C@H]1OCOC
InChIInChI=1S/C30H52O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-30-29(35-24-34-3)22-21-28(37-30)27(31)23-36-38(32,33)26-19-17-25(2)18-20-26/h17-20,27-31H,4-16,21-24H2,1-3H3/t27-,28-,29-,30-/m1/s1
InChIKeyPTTAXLHLIPAEJQ-SKKKGAJSSA-N
MW556.81 g/mol
LogP6.69
Rot. Bonds21

About [(2R)-2-hydroxy-2-[(2R,5R,6R)-5-(methoxymethoxy)-6-tetradecyloxan-2-yl]ethyl] 4-methylbenzenesulfonate

[(2R)-2-hydroxy-2-[(2R,5R,6R)-5-(methoxymethoxy)-6-tetradecyloxan-2-yl]ethyl] 4-methylbenzenesulfonate (PubChem CID 11398825) has the molecular formula C30H52O7S and a molecular weight of 556.81 g/mol. Its IUPAC name is [(2R)-2-hydroxy-2-[(2R,5R,6R)-5-(methoxymethoxy)-6-tetradecyloxan-2-yl]ethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-2-[(2R,5R,6R)-5-(methoxymethoxy)-6-tetradecyloxan-2-yl]ethyl] 4-methylbenzenesulfonate
PubChem CID11398825
Molecular FormulaC30H52O7S
Molecular Weight556.81 g/mol
Exact Mass556.34
IUPAC Name[(2R)-2-hydroxy-2-[(2R,5R,6R)-5-(methoxymethoxy)-6-tetradecyloxan-2-yl]ethyl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCC[C@H]1O[C@@H]([C@H](O)COS(=O)(=O)c2ccc(C)cc2)CC[C@H]1OCOC
InChIInChI=1S/C30H52O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-30-29(35-24-34-3)22-21-28(37-30)27(31)23-36-38(32,33)26-19-17-25(2)18-20-26/h17-20,27-31H,4-16,21-24H2,1-3H3/t27-,28-,29-,30-/m1/s1
InChIKeyPTTAXLHLIPAEJQ-SKKKGAJSSA-N
XLogP6.69
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.81
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
[(2S)-2-(4-methylphenyl)sulfonyloxy-3-tetradecoxypropyl] 4-methylbenzenesulfonate
CID 22825270
1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate
CID 10916844
[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate
CID 87549085
[1-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-14-(methoxymethoxy)-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl] 4-methylbenzenesulfonate;ethane;2-[1-(18F)fluoro-14-hydroxy-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 160889739
2-hexadecoxybut-3-enyl 4-methylbenzenesulfonate
CID 54123673
(2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxirane
CID 15316045
[(4S,5R,6R)-5-hydroxy-6-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2-phenyl-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate
CID 134882619
[(2R,3S,4R,6S)-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 71614744

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-2-[(2R,5R,6R)-5-(methoxymethoxy)-6-tetradecyloxan-2-yl]ethyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-2-hydroxy-2-[(2R,5R,6R)-5-(methoxymethoxy)-6-tetradecyloxan-2-yl]ethyl] 4-methylbenzenesulfonate (CID 11398825) is [(2R)-2-hydroxy-2-[(2R,5R,6R)-5-(methoxymethoxy)-6-tetradecyloxan-2-yl]ethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-2-hydroxy-2-[(2R,5R,6R)-5-(methoxymethoxy)-6-tetradecyloxan-2-yl]ethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-2-hydroxy-2-[(2R,5R,6R)-5-(methoxymethoxy)-6-tetradecyloxan-2-yl]ethyl] 4-methylbenzenesulfonate is CCCCCCCCCCCCCC[C@H]1O[C@@H]([C@H](O)COS(=O)(=O)c2ccc(C)cc2)CC[C@H]1OCOC.
What is the InChIKey of [(2R)-2-hydroxy-2-[(2R,5R,6R)-5-(methoxymethoxy)-6-tetradecyloxan-2-yl]ethyl] 4-methylbenzenesulfonate?
The InChIKey is PTTAXLHLIPAEJQ-SKKKGAJSSA-N. The full InChI is InChI=1S/C30H52O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-30-29(35-24-34-3)22-21-28(37-30)27(31)23-36-38(32,33)26-19-17-25(2)18-20-26/h17-20,27-31H,4-16,21-24H2,1-3H3/t27-,28-,29-,30-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-2-[(2R,5R,6R)-5-(methoxymethoxy)-6-tetradecyloxan-2-yl]ethyl] 4-methylbenzenesulfonate?
[(2R)-2-hydroxy-2-[(2R,5R,6R)-5-(methoxymethoxy)-6-tetradecyloxan-2-yl]ethyl] 4-methylbenzenesulfonate has a molecular weight of 556.81 g/mol, XLogP of 6.69, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-2-[(2R,5R,6R)-5-(methoxymethoxy)-6-tetradecyloxan-2-yl]ethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11398825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).