[(3R,4R,5R,6S)-4-acetamido-6-methoxy-5-methylsulfonyloxyoxan-3-yl] methanesulfonate

C10H19NO9S2 — CID 97046230

IUPAC[(3R,4R,5R,6S)-4-acetamido-6-methoxy-5-methylsulfonyloxyoxan-3-yl] methanesulfonate
SMILESCO[C@H]1OC[C@H](OS(C)(=O)=O)[C@@H](NC(C)=O)[C@H]1OS(C)(=O)=O
InChIInChI=1S/C10H19NO9S2/c1-6(12)11-8-7(19-21(3,13)14)5-18-10(17-2)9(8)20-22(4,15)16/h7-10H,5H2,1-4H3,(H,11,12)/t7-,8+,9+,10-/m0/s1
InChIKeyMVBQDYJUAUZNRD-JLIMGVALSA-N
MW361.39 g/mol
LogP-1.82
Rot. Bonds6

About [(3R,4R,5R,6S)-4-acetamido-6-methoxy-5-methylsulfonyloxyoxan-3-yl] methanesulfonate

[(3R,4R,5R,6S)-4-acetamido-6-methoxy-5-methylsulfonyloxyoxan-3-yl] methanesulfonate (PubChem CID 97046230) has the molecular formula C10H19NO9S2 and a molecular weight of 361.39 g/mol. Its IUPAC name is [(3R,4R,5R,6S)-4-acetamido-6-methoxy-5-methylsulfonyloxyoxan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R,4R,5R,6S)-4-acetamido-6-methoxy-5-methylsulfonyloxyoxan-3-yl] methanesulfonate
PubChem CID97046230
Molecular FormulaC10H19NO9S2
Molecular Weight361.39 g/mol
Exact Mass361.05
IUPAC Name[(3R,4R,5R,6S)-4-acetamido-6-methoxy-5-methylsulfonyloxyoxan-3-yl] methanesulfonate
SMILESCO[C@H]1OC[C@H](OS(C)(=O)=O)[C@@H](NC(C)=O)[C@H]1OS(C)(=O)=O
InChIInChI=1S/C10H19NO9S2/c1-6(12)11-8-7(19-21(3,13)14)5-18-10(17-2)9(8)20-22(4,15)16/h7-10H,5H2,1-4H3,(H,11,12)/t7-,8+,9+,10-/m0/s1
InChIKeyMVBQDYJUAUZNRD-JLIMGVALSA-N
XLogP-1.82
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 5-1.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3R,4R,5R,6S)-4-acetamido-6-methoxy-5-methylsulfonyloxyoxan-3-yl] methanesulfonate with MolForge

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Related Compounds

[(3R,4R,5S,6S)-6-methoxy-4,5-bis(methylsulfonyloxy)oxan-3-yl] methanesulfonate
CID 98524476
[(3R,4R,5S,6R)-6-methoxy-4,5-bis(methylsulfonyloxy)oxan-3-yl] methanesulfonate
CID 98524477
[(3S,4S,5S)-4-acetamido-5-acetyloxyoxolan-3-yl] acetate
CID 10037500
[(2S,3R,4S,5R)-5-acetamido-3-acetyloxy-2-methoxyoxan-4-yl] acetate
CID 14483133
[(2S,3R,4R,5R)-5-benzamido-2-methoxy-3-methylsulfonyloxyoxan-4-yl] methanesulfonate
CID 98535617
N-[(1R,2S,4R,5S)-2,4-dimethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]acetamide
CID 10821940
[(3R,4S,5R,6S)-5-acetyloxy-4,6-dimethoxyoxan-3-yl] acetate
CID 22212825
N-[(3R,3aS,6S,6aR)-5-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide
CID 101362478
N-[4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 118494513
trans-methyl (3S,4S)-3,4-bis(methylsulfonyloxy)cyclopentane-1-carboxylate
CID 58822152
N-[(6R,7S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 45039740
N-[(2S,4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11174707

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6S)-4-acetamido-6-methoxy-5-methylsulfonyloxyoxan-3-yl] methanesulfonate?
The IUPAC name of [(3R,4R,5R,6S)-4-acetamido-6-methoxy-5-methylsulfonyloxyoxan-3-yl] methanesulfonate (CID 97046230) is [(3R,4R,5R,6S)-4-acetamido-6-methoxy-5-methylsulfonyloxyoxan-3-yl] methanesulfonate.
What is the SMILES notation for [(3R,4R,5R,6S)-4-acetamido-6-methoxy-5-methylsulfonyloxyoxan-3-yl] methanesulfonate?
The canonical SMILES for [(3R,4R,5R,6S)-4-acetamido-6-methoxy-5-methylsulfonyloxyoxan-3-yl] methanesulfonate is CO[C@H]1OC[C@H](OS(C)(=O)=O)[C@@H](NC(C)=O)[C@H]1OS(C)(=O)=O.
What is the InChIKey of [(3R,4R,5R,6S)-4-acetamido-6-methoxy-5-methylsulfonyloxyoxan-3-yl] methanesulfonate?
The InChIKey is MVBQDYJUAUZNRD-JLIMGVALSA-N. The full InChI is InChI=1S/C10H19NO9S2/c1-6(12)11-8-7(19-21(3,13)14)5-18-10(17-2)9(8)20-22(4,15)16/h7-10H,5H2,1-4H3,(H,11,12)/t7-,8+,9+,10-/m0/s1.
What are the key properties of [(3R,4R,5R,6S)-4-acetamido-6-methoxy-5-methylsulfonyloxyoxan-3-yl] methanesulfonate?
[(3R,4R,5R,6S)-4-acetamido-6-methoxy-5-methylsulfonyloxyoxan-3-yl] methanesulfonate has a molecular weight of 361.39 g/mol, XLogP of -1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,6S)-4-acetamido-6-methoxy-5-methylsulfonyloxyoxan-3-yl] methanesulfonate is sourced from PubChem (CID 97046230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).