[(3aR,5R,6S,7R,7aR)-7-acetyloxy-2-methyl-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate

C12H17NO10S — CID 102284728

IUPAC[(3aR,5R,6S,7R,7aR)-7-acetyloxy-2-methyl-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2N=C(C)O[C@H]2O[C@H](COS(=O)(=O)O)[C@H]1OC(C)=O
InChIInChI=1S/C12H17NO10S/c1-5-13-9-11(22-7(3)15)10(21-6(2)14)8(23-12(9)20-5)4-19-24(16,17)18/h8-12H,4H2,1-3H3,(H,16,17,18)/t8-,9-,10-,11-,12+/m1/s1
InChIKeyUPJKRSFJUDBTJN-OOCWMUITSA-N
MW367.33 g/mol
LogP-0.79
Rot. Bonds5

About [(3aR,5R,6S,7R,7aR)-7-acetyloxy-2-methyl-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate

[(3aR,5R,6S,7R,7aR)-7-acetyloxy-2-methyl-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate (PubChem CID 102284728) has the molecular formula C12H17NO10S and a molecular weight of 367.33 g/mol. Its IUPAC name is [(3aR,5R,6S,7R,7aR)-7-acetyloxy-2-methyl-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate.

Molecular Properties

Compound Name[(3aR,5R,6S,7R,7aR)-7-acetyloxy-2-methyl-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate
PubChem CID102284728
Molecular FormulaC12H17NO10S
Molecular Weight367.33 g/mol
Exact Mass367.06
IUPAC Name[(3aR,5R,6S,7R,7aR)-7-acetyloxy-2-methyl-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2N=C(C)O[C@H]2O[C@H](COS(=O)(=O)O)[C@H]1OC(C)=O
InChIInChI=1S/C12H17NO10S/c1-5-13-9-11(22-7(3)15)10(21-6(2)14)8(23-12(9)20-5)4-19-24(16,17)18/h8-12H,4H2,1-3H3,(H,16,17,18)/t8-,9-,10-,11-,12+/m1/s1
InChIKeyUPJKRSFJUDBTJN-OOCWMUITSA-N
XLogP-0.79
TPSA147.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3aR,5R,6S,7R,7aR)-7-acetyloxy-2-methyl-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aS,5R,6S,7S,7aS)-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
CID 171395865
[(6R,7R)-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
CID 118669933
[(3aR,5R,6R,7R,7aR)-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate;methane
CID 158999894
[(6R,7R)-6-acetyloxy-2,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
CID 174135341
[(3aR,5R,6R,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl] acetate
CID 122419041
(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-2-methyl-6-sulfooxy-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 101380035
[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(sulfooxymethyl)oxan-3-yl] acetate
CID 11102017
[6,7-diacetyloxy-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
CID 72772902
[(3aS,5S,6R,7S,7aS)-7-[(E)-but-2-enoxy]-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate
CID 6444054
[(5S,7aS)-4,5-diacetyloxy-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate
CID 134386732
[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 11082242
[(7S)-2,6,7-trimethyl-3a,5,6,7,8,8a-hexahydrooxepino[3,2-d][1,3]oxazol-8-yl] acetate
CID 163894504

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,7R,7aR)-7-acetyloxy-2-methyl-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate?
The IUPAC name of [(3aR,5R,6S,7R,7aR)-7-acetyloxy-2-methyl-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate (CID 102284728) is [(3aR,5R,6S,7R,7aR)-7-acetyloxy-2-methyl-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate.
What is the SMILES notation for [(3aR,5R,6S,7R,7aR)-7-acetyloxy-2-methyl-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate?
The canonical SMILES for [(3aR,5R,6S,7R,7aR)-7-acetyloxy-2-methyl-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate is CC(=O)O[C@@H]1[C@H]2N=C(C)O[C@H]2O[C@H](COS(=O)(=O)O)[C@H]1OC(C)=O.
What is the InChIKey of [(3aR,5R,6S,7R,7aR)-7-acetyloxy-2-methyl-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate?
The InChIKey is UPJKRSFJUDBTJN-OOCWMUITSA-N. The full InChI is InChI=1S/C12H17NO10S/c1-5-13-9-11(22-7(3)15)10(21-6(2)14)8(23-12(9)20-5)4-19-24(16,17)18/h8-12H,4H2,1-3H3,(H,16,17,18)/t8-,9-,10-,11-,12+/m1/s1.
What are the key properties of [(3aR,5R,6S,7R,7aR)-7-acetyloxy-2-methyl-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate?
[(3aR,5R,6S,7R,7aR)-7-acetyloxy-2-methyl-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate has a molecular weight of 367.33 g/mol, XLogP of -0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,7R,7aR)-7-acetyloxy-2-methyl-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate is sourced from PubChem (CID 102284728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).