sodium (3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methanesulfonate

C15H21NaO11S — CID 90661229

IUPACsodium (3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methanesulfonate
SMILESC=CCOC1OC(CS(=O)(=O)[O-])C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.[Na+]
InChIInChI=1S/C15H22O11S.Na/c1-5-6-22-15-14(25-10(4)18)13(24-9(3)17)12(23-8(2)16)11(26-15)7-27(19,20)21;/h5,11-15H,1,6-7H2,2-4H3,(H,19,20,21);/q;+1/p-1
InChIKeyPNJVGLAGVJHKMH-UHFFFAOYSA-M
MW432.38 g/mol
LogP-3.74
Rot. Bonds8

About sodium (3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methanesulfonate

sodium (3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methanesulfonate (PubChem CID 90661229) has the molecular formula C15H21NaO11S and a molecular weight of 432.38 g/mol. Its IUPAC name is sodium (3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methanesulfonate.

Molecular Properties

Compound Namesodium (3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methanesulfonate
PubChem CID90661229
Molecular FormulaC15H21NaO11S
Molecular Weight432.38 g/mol
Exact Mass432.07
IUPAC Namesodium (3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methanesulfonate
SMILESC=CCOC1OC(CS(=O)(=O)[O-])C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.[Na+]
InChIInChI=1S/C15H22O11S.Na/c1-5-6-22-15-14(25-10(4)18)13(24-9(3)17)12(23-8(2)16)11(26-15)7-27(19,20)21;/h5,11-15H,1,6-7H2,2-4H3,(H,19,20,21);/q;+1/p-1
InChIKeyPNJVGLAGVJHKMH-UHFFFAOYSA-M
XLogP-3.74
TPSA154.56 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.38
LogP ≤ 5-3.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 7077020
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 16739319
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enoxy]oxan-2-yl]methyl acetate
CID 11814637
[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 11100057
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3-hydroxy-4,5-dimethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate
CID 102115792
[(3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-yl] acetate
CID 58537544
[(2R,3S,4S,5R)-3,4,6-tris[(2-deuterioacetyl)oxy]-5-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate
CID 139627234
[(3R,4S,6R)-3,4,5-triacetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate
CID 70846151
[(3R,4R,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 89003172
[(2S,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 11903794
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 134936318
[(3S,6R)-4,5-diacetyloxy-2-methyl-6-[[(3R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate
CID 133126447

Frequently Asked Questions

What is the IUPAC name of sodium (3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methanesulfonate?
The IUPAC name of sodium (3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methanesulfonate (CID 90661229) is sodium (3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methanesulfonate.
What is the SMILES notation for sodium (3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methanesulfonate?
The canonical SMILES for sodium (3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methanesulfonate is C=CCOC1OC(CS(=O)(=O)[O-])C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.[Na+].
What is the InChIKey of sodium (3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methanesulfonate?
The InChIKey is PNJVGLAGVJHKMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22O11S.Na/c1-5-6-22-15-14(25-10(4)18)13(24-9(3)17)12(23-8(2)16)11(26-15)7-27(19,20)21;/h5,11-15H,1,6-7H2,2-4H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium (3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methanesulfonate?
sodium (3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methanesulfonate has a molecular weight of 432.38 g/mol, XLogP of -3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methanesulfonate is sourced from PubChem (CID 90661229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).