sodium 3-[[(2R,3S,4S,5R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate

C19H37NaO10S — CID 135390957

IUPACsodium 3-[[(2R,3S,4S,5R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate
SMILESCCCCCCCCCCOC1O[C@H](COCC(O)CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[Na+]
InChIInChI=1S/C19H38O10S.Na/c1-2-3-4-5-6-7-8-9-10-28-19-18(23)17(22)16(21)15(29-19)12-27-11-14(20)13-30(24,25)26;/h14-23H,2-13H2,1H3,(H,24,25,26);/q;+1/p-1/t14?,15-,16-,17+,18-,19?;/m1./s1
InChIKeyGETNEUYTCYYHAM-GPOUTCDUSA-M
MW480.55 g/mol
LogP-3.12
Rot. Bonds16

About sodium 3-[[(2R,3S,4S,5R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate

sodium 3-[[(2R,3S,4S,5R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate (PubChem CID 135390957) has the molecular formula C19H37NaO10S and a molecular weight of 480.55 g/mol. Its IUPAC name is sodium 3-[[(2R,3S,4S,5R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[[(2R,3S,4S,5R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate
PubChem CID135390957
Molecular FormulaC19H37NaO10S
Molecular Weight480.55 g/mol
Exact Mass480.20
IUPAC Namesodium 3-[[(2R,3S,4S,5R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate
SMILESCCCCCCCCCCOC1O[C@H](COCC(O)CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[Na+]
InChIInChI=1S/C19H38O10S.Na/c1-2-3-4-5-6-7-8-9-10-28-19-18(23)17(22)16(21)15(29-19)12-27-11-14(20)13-30(24,25)26;/h14-23H,2-13H2,1H3,(H,24,25,26);/q;+1/p-1/t14?,15-,16-,17+,18-,19?;/m1./s1
InChIKeyGETNEUYTCYYHAM-GPOUTCDUSA-M
XLogP-3.12
TPSA165.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 5-3.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate
CID 165412081
[3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium
CID 112500524
[3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium chloride
CID 139033145
(2R,3S,4S,5R,6S)-2-(2-hydroxyethoxymethyl)-6-octoxyoxane-3,4,5-triol
CID 66765447
[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methanesulfonic acid
CID 171369513
sodium [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-3-tetradecanoyloxypropoxy)oxan-2-yl]methanesulfonate
CID 87455318
(2S,3R,4S,5R,6R)-2-(3-decoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57201077
(2S,3R,4S,5R,6R)-2-(3-heptoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57001964
2-[(5-decoxy-3,4-dihydroxyoxolan-2-yl)methoxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 545993
(2S,3S,4S,5R)-2-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-octoxyoxolan-2-yl]methoxy]-5-(methoxymethyl)oxolane-3,4-diol
CID 11165716
2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-hexoxyoxane-3,4,5-triol
CID 131751182
sodium;(2S,3R,4S,5R,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol;hydride
CID 173271818

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[(2R,3S,4S,5R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate?
The IUPAC name of sodium 3-[[(2R,3S,4S,5R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate (CID 135390957) is sodium 3-[[(2R,3S,4S,5R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for sodium 3-[[(2R,3S,4S,5R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate?
The canonical SMILES for sodium 3-[[(2R,3S,4S,5R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate is CCCCCCCCCCOC1O[C@H](COCC(O)CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[Na+].
What is the InChIKey of sodium 3-[[(2R,3S,4S,5R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate?
The InChIKey is GETNEUYTCYYHAM-GPOUTCDUSA-M. The full InChI is InChI=1S/C19H38O10S.Na/c1-2-3-4-5-6-7-8-9-10-28-19-18(23)17(22)16(21)15(29-19)12-27-11-14(20)13-30(24,25)26;/h14-23H,2-13H2,1H3,(H,24,25,26);/q;+1/p-1/t14?,15-,16-,17+,18-,19?;/m1./s1.
What are the key properties of sodium 3-[[(2R,3S,4S,5R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate?
sodium 3-[[(2R,3S,4S,5R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate has a molecular weight of 480.55 g/mol, XLogP of -3.12, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[(2R,3S,4S,5R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 135390957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).