[(3aS,5R,6S,7R,7aS)-6,7-diacetyloxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate

C15H22N2O7S — CID 132917110

IUPAC[(3aS,5R,6S,7R,7aS)-6,7-diacetyloxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H]2SC(N(C)C)=N[C@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H22N2O7S/c1-7(18)21-6-10-12(22-8(2)19)13(23-9(3)20)11-14(24-10)25-15(16-11)17(4)5/h10-14H,6H2,1-5H3/t10-,11+,12-,13-,14+/m1/s1
InChIKeyKBLRLBWNJZSYRN-ITGHMWBKSA-N
MW374.42 g/mol
LogP0.17
Rot. Bonds4

About [(3aS,5R,6S,7R,7aS)-6,7-diacetyloxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate

[(3aS,5R,6S,7R,7aS)-6,7-diacetyloxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate (PubChem CID 132917110) has the molecular formula C15H22N2O7S and a molecular weight of 374.42 g/mol. Its IUPAC name is [(3aS,5R,6S,7R,7aS)-6,7-diacetyloxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate.

Molecular Properties

Compound Name[(3aS,5R,6S,7R,7aS)-6,7-diacetyloxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
PubChem CID132917110
Molecular FormulaC15H22N2O7S
Molecular Weight374.42 g/mol
Exact Mass374.11
IUPAC Name[(3aS,5R,6S,7R,7aS)-6,7-diacetyloxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H]2SC(N(C)C)=N[C@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H22N2O7S/c1-7(18)21-6-10-12(22-8(2)19)13(23-9(3)20)11-14(24-10)25-15(16-11)17(4)5/h10-14H,6H2,1-5H3/t10-,11+,12-,13-,14+/m1/s1
InChIKeyKBLRLBWNJZSYRN-ITGHMWBKSA-N
XLogP0.17
TPSA103.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3aS,5R,6S,7R,7aS)-6,7-diacetyloxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate with MolForge

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Related Compounds

[(5R,6S,7R)-6,7-diacetyloxy-2-propyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 59153255
[(5R,6S,7R)-6,7-diacetyloxy-2-butyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 59153267
[(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-(3-fluoropropylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 123730407
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(5R)-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 173098274
[(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
[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dichlorooxan-2-yl]methyl acetate
CID 102136048
[(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
[6,7-diacetyloxy-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
CID 72772902
[(3S,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 118895544

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6S,7R,7aS)-6,7-diacetyloxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
The IUPAC name of [(3aS,5R,6S,7R,7aS)-6,7-diacetyloxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate (CID 132917110) is [(3aS,5R,6S,7R,7aS)-6,7-diacetyloxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate.
What is the SMILES notation for [(3aS,5R,6S,7R,7aS)-6,7-diacetyloxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
The canonical SMILES for [(3aS,5R,6S,7R,7aS)-6,7-diacetyloxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H]2SC(N(C)C)=N[C@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3aS,5R,6S,7R,7aS)-6,7-diacetyloxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
The InChIKey is KBLRLBWNJZSYRN-ITGHMWBKSA-N. The full InChI is InChI=1S/C15H22N2O7S/c1-7(18)21-6-10-12(22-8(2)19)13(23-9(3)20)11-14(24-10)25-15(16-11)17(4)5/h10-14H,6H2,1-5H3/t10-,11+,12-,13-,14+/m1/s1.
What are the key properties of [(3aS,5R,6S,7R,7aS)-6,7-diacetyloxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
[(3aS,5R,6S,7R,7aS)-6,7-diacetyloxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate has a molecular weight of 374.42 g/mol, XLogP of 0.17, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6S,7R,7aS)-6,7-diacetyloxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate is sourced from PubChem (CID 132917110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).