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

C13H19NO6 — CID 174135341

IUPAC[(6R,7R)-6-acetyloxy-2,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
SMILESCC(=O)OCC1OC2OC(C)=NC2[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C13H19NO6/c1-6-11-13(18-7(2)14-11)20-10(5-17-8(3)15)12(6)19-9(4)16/h6,10-13H,5H2,1-4H3/t6-,10?,11?,12-,13?/m1/s1
InChIKeyDZOLALBYHREPIU-QETCCTFBSA-N
MW285.30 g/mol
LogP0.66
Rot. Bonds3

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

[(6R,7R)-6-acetyloxy-2,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate (PubChem CID 174135341) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is [(6R,7R)-6-acetyloxy-2,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate.

Molecular Properties

Compound Name[(6R,7R)-6-acetyloxy-2,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
PubChem CID174135341
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Name[(6R,7R)-6-acetyloxy-2,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
SMILESCC(=O)OCC1OC2OC(C)=NC2[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C13H19NO6/c1-6-11-13(18-7(2)14-11)20-10(5-17-8(3)15)12(6)19-9(4)16/h6,10-13H,5H2,1-4H3/t6-,10?,11?,12-,13?/m1/s1
InChIKeyDZOLALBYHREPIU-QETCCTFBSA-N
XLogP0.66
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(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
(5-acetyloxy-2,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate
CID 161120921
[(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
(3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate
CID 70208070
[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,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[(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,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350

Frequently Asked Questions

What is the IUPAC name of [(6R,7R)-6-acetyloxy-2,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate?
The IUPAC name of [(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) is [(6R,7R)-6-acetyloxy-2,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate.
What is the SMILES notation for [(6R,7R)-6-acetyloxy-2,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate?
The canonical SMILES for [(6R,7R)-6-acetyloxy-2,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate is CC(=O)OCC1OC2OC(C)=NC2[C@@H](C)[C@H]1OC(C)=O.
What is the InChIKey of [(6R,7R)-6-acetyloxy-2,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate?
The InChIKey is DZOLALBYHREPIU-QETCCTFBSA-N. The full InChI is InChI=1S/C13H19NO6/c1-6-11-13(18-7(2)14-11)20-10(5-17-8(3)15)12(6)19-9(4)16/h6,10-13H,5H2,1-4H3/t6-,10?,11?,12-,13?/m1/s1.
What are the key properties of [(6R,7R)-6-acetyloxy-2,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate?
[(6R,7R)-6-acetyloxy-2,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate has a molecular weight of 285.30 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7R)-6-acetyloxy-2,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate is sourced from PubChem (CID 174135341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).