[(3aS)-6,7-diacetyloxy-1,2-dimethyl-2,3a,5,7a-tetrahydropyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate

C15H21NO8 — CID 130253429

IUPAC[(3aS)-6,7-diacetyloxy-1,2-dimethyl-2,3a,5,7a-tetrahydropyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H]2OC(C)N(C)C2C(OC(C)=O)=C1OC(C)=O
InChIInChI=1S/C15H21NO8/c1-7-16(5)12-14(23-10(4)19)13(22-9(3)18)11(6-20-8(2)17)24-15(12)21-7/h7,11-12,15H,6H2,1-5H3/t7?,11?,12?,15-/m1/s1
InChIKeyFSEAAMQQNBWTCC-ZCGXNZFXSA-N
MW343.33 g/mol
LogP0.29
Rot. Bonds4

About [(3aS)-6,7-diacetyloxy-1,2-dimethyl-2,3a,5,7a-tetrahydropyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate

[(3aS)-6,7-diacetyloxy-1,2-dimethyl-2,3a,5,7a-tetrahydropyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate (PubChem CID 130253429) has the molecular formula C15H21NO8 and a molecular weight of 343.33 g/mol. Its IUPAC name is [(3aS)-6,7-diacetyloxy-1,2-dimethyl-2,3a,5,7a-tetrahydropyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate.

Molecular Properties

Compound Name[(3aS)-6,7-diacetyloxy-1,2-dimethyl-2,3a,5,7a-tetrahydropyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
PubChem CID130253429
Molecular FormulaC15H21NO8
Molecular Weight343.33 g/mol
Exact Mass343.13
IUPAC Name[(3aS)-6,7-diacetyloxy-1,2-dimethyl-2,3a,5,7a-tetrahydropyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H]2OC(C)N(C)C2C(OC(C)=O)=C1OC(C)=O
InChIInChI=1S/C15H21NO8/c1-7-16(5)12-14(23-10(4)19)13(22-9(3)18)11(6-20-8(2)17)24-15(12)21-7/h7,11-12,15H,6H2,1-5H3/t7?,11?,12?,15-/m1/s1
InChIKeyFSEAAMQQNBWTCC-ZCGXNZFXSA-N
XLogP0.29
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4S,5S)-5-hydroxy-3-oxo-4-propan-2-yloxyoxolan-2-yl]methyl acetate
CID 70890644
(2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl)methyl acetate
CID 75148574
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-sulfanyloxolan-2-yl]methyl acetate
CID 91464161
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4R,5R)-3,5-diacetyloxy-4-carbamoyloxy-6-methyloxan-2-yl]methyl acetate
CID 134350670
[(2S)-2-acetyloxy-2-[(2R)-3,4-diacetyloxy-5-oxo-2H-furan-2-yl]ethyl] acetate
CID 15825769
[(3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-2-methylidene-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 10042251
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 87541105
[(1S,3R,4R,5R,6S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]methyl acetate
CID 177486960
[(3R,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 155816250

Frequently Asked Questions

What is the IUPAC name of [(3aS)-6,7-diacetyloxy-1,2-dimethyl-2,3a,5,7a-tetrahydropyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate?
The IUPAC name of [(3aS)-6,7-diacetyloxy-1,2-dimethyl-2,3a,5,7a-tetrahydropyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate (CID 130253429) is [(3aS)-6,7-diacetyloxy-1,2-dimethyl-2,3a,5,7a-tetrahydropyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate.
What is the SMILES notation for [(3aS)-6,7-diacetyloxy-1,2-dimethyl-2,3a,5,7a-tetrahydropyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate?
The canonical SMILES for [(3aS)-6,7-diacetyloxy-1,2-dimethyl-2,3a,5,7a-tetrahydropyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate is CC(=O)OCC1O[C@H]2OC(C)N(C)C2C(OC(C)=O)=C1OC(C)=O.
What is the InChIKey of [(3aS)-6,7-diacetyloxy-1,2-dimethyl-2,3a,5,7a-tetrahydropyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate?
The InChIKey is FSEAAMQQNBWTCC-ZCGXNZFXSA-N. The full InChI is InChI=1S/C15H21NO8/c1-7-16(5)12-14(23-10(4)19)13(22-9(3)18)11(6-20-8(2)17)24-15(12)21-7/h7,11-12,15H,6H2,1-5H3/t7?,11?,12?,15-/m1/s1.
What are the key properties of [(3aS)-6,7-diacetyloxy-1,2-dimethyl-2,3a,5,7a-tetrahydropyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate?
[(3aS)-6,7-diacetyloxy-1,2-dimethyl-2,3a,5,7a-tetrahydropyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate has a molecular weight of 343.33 g/mol, XLogP of 0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS)-6,7-diacetyloxy-1,2-dimethyl-2,3a,5,7a-tetrahydropyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate is sourced from PubChem (CID 130253429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).