[(2R,3S,4R,5R)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate

C18H25NO8S — CID 10949737

IUPAC[(2R,3S,4R,5R)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESC=CCOC1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C18H25NO8S/c1-4-9-25-18-15(19-12(3)20)17(22)16(21)14(27-18)10-26-28(23,24)13-7-5-11(2)6-8-13/h4-8,14-18,21-22H,1,9-10H2,2-3H3,(H,19,20)/t14-,15-,16-,17-,18?/m1/s1
InChIKeyYHHUWVNGSJOGES-XNIMBYMISA-N
MW415.46 g/mol
LogP-0.15
Rot. Bonds8

About [(2R,3S,4R,5R)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3S,4R,5R)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 10949737) has the molecular formula C18H25NO8S and a molecular weight of 415.46 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID10949737
Molecular FormulaC18H25NO8S
Molecular Weight415.46 g/mol
Exact Mass415.13
IUPAC Name[(2R,3S,4R,5R)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESC=CCOC1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C18H25NO8S/c1-4-9-25-18-15(19-12(3)20)17(22)16(21)14(27-18)10-26-28(23,24)13-7-5-11(2)6-8-13/h4-8,14-18,21-22H,1,9-10H2,2-3H3,(H,19,20)/t14-,15-,16-,17-,18?/m1/s1
InChIKeyYHHUWVNGSJOGES-XNIMBYMISA-N
XLogP-0.15
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 23259725
N-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]acetamide
CID 89290998
[(2S,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 92842595
[(2R,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 92842596
(3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 23207115
[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 139683325
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 68566963
N-[(2S,3S,4R,5S,6S)-6-formyl-4,5-dihydroxy-2-prop-2-enoxyoxan-3-yl]acetamide
CID 45140715
[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122517
[(2R,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 125029179
[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 154703451
[(2R,3R,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 21339252

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S,4R,5R)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate (CID 10949737) is [(2R,3S,4R,5R)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S,4R,5R)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate is C=CCOC1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@H]1NC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is YHHUWVNGSJOGES-XNIMBYMISA-N. The full InChI is InChI=1S/C18H25NO8S/c1-4-9-25-18-15(19-12(3)20)17(22)16(21)14(27-18)10-26-28(23,24)13-7-5-11(2)6-8-13/h4-8,14-18,21-22H,1,9-10H2,2-3H3,(H,19,20)/t14-,15-,16-,17-,18?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3S,4R,5R)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 415.46 g/mol, XLogP of -0.15, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10949737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).