[(3R,4S,5S,6R)-2-[2-[decyl(dimethyl)silyl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen sulfate

C20H42O9SSi — CID 123268661

IUPAC[(3R,4S,5S,6R)-2-[2-[decyl(dimethyl)silyl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen sulfate
SMILESCCCCCCCCCC[Si](C)(C)CCC1(OS(=O)(=O)O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H42O9SSi/c1-4-5-6-7-8-9-10-11-13-31(2,3)14-12-20(29-30(25,26)27)19(24)18(23)17(22)16(15-21)28-20/h16-19,21-24H,4-15H2,1-3H3,(H,25,26,27)/t16-,17-,18+,19-,20?/m1/s1
InChIKeyHGMORNQCMQAKOU-QUIYGKKVSA-N
MW486.70 g/mol
LogP2.22
Rot. Bonds15

About [(3R,4S,5S,6R)-2-[2-[decyl(dimethyl)silyl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen sulfate

[(3R,4S,5S,6R)-2-[2-[decyl(dimethyl)silyl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen sulfate (PubChem CID 123268661) has the molecular formula C20H42O9SSi and a molecular weight of 486.70 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-2-[2-[decyl(dimethyl)silyl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-2-[2-[decyl(dimethyl)silyl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen sulfate
PubChem CID123268661
Molecular FormulaC20H42O9SSi
Molecular Weight486.70 g/mol
Exact Mass486.23
IUPAC Name[(3R,4S,5S,6R)-2-[2-[decyl(dimethyl)silyl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen sulfate
SMILESCCCCCCCCCC[Si](C)(C)CCC1(OS(=O)(=O)O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H42O9SSi/c1-4-5-6-7-8-9-10-11-13-31(2,3)14-12-20(29-30(25,26)27)19(24)18(23)17(22)16(15-21)28-20/h16-19,21-24H,4-15H2,1-3H3,(H,25,26,27)/t16-,17-,18+,19-,20?/m1/s1
InChIKeyHGMORNQCMQAKOU-QUIYGKKVSA-N
XLogP2.22
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.70
LogP ≤ 52.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadecyloxan-2-yl] hydrogen sulfate
CID 87085452
(3R,4S,5R,6R)-6-(hydroxymethyl)-2-octoxy-2-octyloxane-3,4,5-triol
CID 22879298
(3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-2-dodecyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 68636093
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-nonyloxane-2,3,4,5-tetrol
CID 141242190
sodium [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]methanesulfonate
CID 102598037
(2R,3R,4S,5S,6R)-N-heptyl-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-2-carboxamide
CID 67856227
(2R)-2-butoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 154790998
[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] dodecanoate
CID 140975930
[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] decanoate
CID 66838115
(2S,3R,4S,5R,6R)-2-(hexylamino)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 140646128
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol
CID 139609778
[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] heptadecanoate
CID 140568587

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-2-[2-[decyl(dimethyl)silyl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen sulfate?
The IUPAC name of [(3R,4S,5S,6R)-2-[2-[decyl(dimethyl)silyl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen sulfate (CID 123268661) is [(3R,4S,5S,6R)-2-[2-[decyl(dimethyl)silyl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen sulfate.
What is the SMILES notation for [(3R,4S,5S,6R)-2-[2-[decyl(dimethyl)silyl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen sulfate?
The canonical SMILES for [(3R,4S,5S,6R)-2-[2-[decyl(dimethyl)silyl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen sulfate is CCCCCCCCCC[Si](C)(C)CCC1(OS(=O)(=O)O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(3R,4S,5S,6R)-2-[2-[decyl(dimethyl)silyl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen sulfate?
The InChIKey is HGMORNQCMQAKOU-QUIYGKKVSA-N. The full InChI is InChI=1S/C20H42O9SSi/c1-4-5-6-7-8-9-10-11-13-31(2,3)14-12-20(29-30(25,26)27)19(24)18(23)17(22)16(15-21)28-20/h16-19,21-24H,4-15H2,1-3H3,(H,25,26,27)/t16-,17-,18+,19-,20?/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-2-[2-[decyl(dimethyl)silyl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen sulfate?
[(3R,4S,5S,6R)-2-[2-[decyl(dimethyl)silyl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen sulfate has a molecular weight of 486.70 g/mol, XLogP of 2.22, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-2-[2-[decyl(dimethyl)silyl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen sulfate is sourced from PubChem (CID 123268661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).