(3-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl)methyl acetate

C15H19NO10 — CID 14888187

IUPAC(3-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl)methyl acetate
SMILESCC(=O)OCC1OC2C(OC(=O)N2C(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H19NO10/c1-6(17)16-14-13(26-15(16)21)12(24-9(4)20)11(23-8(3)19)10(25-14)5-22-7(2)18/h10-14H,5H2,1-4H3
InChIKeyLSCSZRVBBHOXKN-UHFFFAOYSA-N
MW373.31 g/mol
LogP-0.49
Rot. Bonds4

About (3-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl)methyl acetate

(3-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl)methyl acetate (PubChem CID 14888187) has the molecular formula C15H19NO10 and a molecular weight of 373.31 g/mol. Its IUPAC name is (3-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl)methyl acetate.

Molecular Properties

Compound Name(3-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl)methyl acetate
PubChem CID14888187
Molecular FormulaC15H19NO10
Molecular Weight373.31 g/mol
Exact Mass373.10
IUPAC Name(3-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl)methyl acetate
SMILESCC(=O)OCC1OC2C(OC(=O)N2C(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H19NO10/c1-6(17)16-14-13(26-15(16)21)12(24-9(4)20)11(23-8(3)19)10(25-14)5-22-7(2)18/h10-14H,5H2,1-4H3
InChIKeyLSCSZRVBBHOXKN-UHFFFAOYSA-N
XLogP-0.49
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.31
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 (3-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl)methyl acetate?
The IUPAC name of (3-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl)methyl acetate (CID 14888187) is (3-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl)methyl acetate.
What is the SMILES notation for (3-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl)methyl acetate?
The canonical SMILES for (3-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl)methyl acetate is CC(=O)OCC1OC2C(OC(=O)N2C(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (3-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl)methyl acetate?
The InChIKey is LSCSZRVBBHOXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO10/c1-6(17)16-14-13(26-15(16)21)12(24-9(4)20)11(23-8(3)19)10(25-14)5-22-7(2)18/h10-14H,5H2,1-4H3.
What are the key properties of (3-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl)methyl acetate?
(3-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl)methyl acetate has a molecular weight of 373.31 g/mol, XLogP of -0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl)methyl acetate is sourced from PubChem (CID 14888187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).