sodium [6-(2-ethynoxy-3-methoxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate

C12H19NaO10S — CID 23564038

IUPACsodium [6-(2-ethynoxy-3-methoxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
SMILESC#COC(COC)COC1OC(CS(=O)(=O)[O-])C(O)C(O)C1O.[Na+]
InChIInChI=1S/C12H20O10S.Na/c1-3-20-7(4-19-2)5-21-12-11(15)10(14)9(13)8(22-12)6-23(16,17)18;/h1,7-15H,4-6H2,2H3,(H,16,17,18);/q;+1/p-1
InChIKeyCRCVTMLOUAGWQW-UHFFFAOYSA-M
MW378.33 g/mol
LogP-6.02
Rot. Bonds8

About sodium [6-(2-ethynoxy-3-methoxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate

sodium [6-(2-ethynoxy-3-methoxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate (PubChem CID 23564038) has the molecular formula C12H19NaO10S and a molecular weight of 378.33 g/mol. Its IUPAC name is sodium [6-(2-ethynoxy-3-methoxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate.

Molecular Properties

Compound Namesodium [6-(2-ethynoxy-3-methoxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
PubChem CID23564038
Molecular FormulaC12H19NaO10S
Molecular Weight378.33 g/mol
Exact Mass378.06
IUPAC Namesodium [6-(2-ethynoxy-3-methoxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
SMILESC#COC(COC)COC1OC(CS(=O)(=O)[O-])C(O)C(O)C1O.[Na+]
InChIInChI=1S/C12H20O10S.Na/c1-3-20-7(4-19-2)5-21-12-11(15)10(14)9(13)8(22-12)6-23(16,17)18;/h1,7-15H,4-6H2,2H3,(H,16,17,18);/q;+1/p-1
InChIKeyCRCVTMLOUAGWQW-UHFFFAOYSA-M
XLogP-6.02
TPSA154.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 5-6.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze sodium [6-(2-ethynoxy-3-methoxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate with MolForge

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Related Compounds

potassium [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate
CID 127050323
[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-2-oxopropoxy)oxan-2-yl]methanesulfonate
CID 91820441
sodium [(2S,3S,4S,5R,6S)-6-(2-hexadecanoyloxy-3-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
CID 101054759
sodium [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-3-tetradecanoyloxypropoxy)oxan-2-yl]methanesulfonate
CID 87455318
sodium [(2R,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate
CID 101042125
[(3S,4R,6S)-3,4,5-trihydroxy-6-(2-methylbutoxy)oxan-2-yl]methanesulfonic acid
CID 89269267
[(2S,3S,4S,5R,6S)-6-(2,3-diacetyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 46905180
[(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
CID 172675794
[(2S,3S,4S,5R,6S)-6-[2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
CID 101028232
sodium [3,4,5-trihydroxy-6-[3-octadecanoyloxy-2-(2,3,5-triiodobenzoyl)oxypropoxy]oxan-2-yl]methanesulfonate
CID 59439972
(2S,3S,4S,5S,6R)-2-(2-hexadecoxy-3-methoxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101378325
(3S,4S,6S)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 159586267

Frequently Asked Questions

What is the IUPAC name of sodium [6-(2-ethynoxy-3-methoxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate?
The IUPAC name of sodium [6-(2-ethynoxy-3-methoxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate (CID 23564038) is sodium [6-(2-ethynoxy-3-methoxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate.
What is the SMILES notation for sodium [6-(2-ethynoxy-3-methoxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate?
The canonical SMILES for sodium [6-(2-ethynoxy-3-methoxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate is C#COC(COC)COC1OC(CS(=O)(=O)[O-])C(O)C(O)C1O.[Na+].
What is the InChIKey of sodium [6-(2-ethynoxy-3-methoxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate?
The InChIKey is CRCVTMLOUAGWQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20O10S.Na/c1-3-20-7(4-19-2)5-21-12-11(15)10(14)9(13)8(22-12)6-23(16,17)18;/h1,7-15H,4-6H2,2H3,(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium [6-(2-ethynoxy-3-methoxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate?
sodium [6-(2-ethynoxy-3-methoxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate has a molecular weight of 378.33 g/mol, XLogP of -6.02, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [6-(2-ethynoxy-3-methoxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate is sourced from PubChem (CID 23564038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).