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

C15H23NO8 — CID 131997445

IUPAC(6,7-diacetyloxy-1,2-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate
SMILESCC(=O)OCC1OC2OC(C)N(C)C2C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H23NO8/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/h7,11-15H,6H2,1-5H3
InChIKeyNNTMVBIDWZDHCX-UHFFFAOYSA-N
MW345.35 g/mol
LogP-0.19
Rot. Bonds4

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

(6,7-diacetyloxy-1,2-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate (PubChem CID 131997445) has the molecular formula C15H23NO8 and a molecular weight of 345.35 g/mol. Its IUPAC name is (6,7-diacetyloxy-1,2-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate.

Molecular Properties

Compound Name(6,7-diacetyloxy-1,2-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate
PubChem CID131997445
Molecular FormulaC15H23NO8
Molecular Weight345.35 g/mol
Exact Mass345.14
IUPAC Name(6,7-diacetyloxy-1,2-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate
SMILESCC(=O)OCC1OC2OC(C)N(C)C2C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H23NO8/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/h7,11-15H,6H2,1-5H3
InChIKeyNNTMVBIDWZDHCX-UHFFFAOYSA-N
XLogP-0.19
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 5-0.19
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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Frequently Asked Questions

What is the IUPAC name of (6,7-diacetyloxy-1,2-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate?
The IUPAC name of (6,7-diacetyloxy-1,2-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate (CID 131997445) is (6,7-diacetyloxy-1,2-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate.
What is the SMILES notation for (6,7-diacetyloxy-1,2-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate?
The canonical SMILES for (6,7-diacetyloxy-1,2-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate is CC(=O)OCC1OC2OC(C)N(C)C2C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (6,7-diacetyloxy-1,2-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate?
The InChIKey is NNTMVBIDWZDHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO8/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/h7,11-15H,6H2,1-5H3.
What are the key properties of (6,7-diacetyloxy-1,2-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate?
(6,7-diacetyloxy-1,2-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate has a molecular weight of 345.35 g/mol, XLogP of -0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-diacetyloxy-1,2-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate is sourced from PubChem (CID 131997445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).