[(4aR,6R,7R,8S,8aR)-4-acetyl-7,8-diacetyloxy-3-oxo-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]oxazin-6-yl]methyl acetate

C16H21NO10 — CID 53468709

IUPAC[(4aR,6R,7R,8S,8aR)-4-acetyl-7,8-diacetyloxy-3-oxo-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]oxazin-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2[C@H](OCC(=O)N2C(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H21NO10/c1-7(18)17-12(22)6-24-15-14(26-10(4)21)13(25-9(3)20)11(27-16(15)17)5-23-8(2)19/h11,13-16H,5-6H2,1-4H3/t11-,13-,14+,15-,16-/m1/s1
InChIKeyCRXXSWCKZUIIEJ-YMILTQATSA-N
MW387.34 g/mol
LogP-1.09
Rot. Bonds4

About [(4aR,6R,7R,8S,8aR)-4-acetyl-7,8-diacetyloxy-3-oxo-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]oxazin-6-yl]methyl acetate

[(4aR,6R,7R,8S,8aR)-4-acetyl-7,8-diacetyloxy-3-oxo-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]oxazin-6-yl]methyl acetate (PubChem CID 53468709) has the molecular formula C16H21NO10 and a molecular weight of 387.34 g/mol. Its IUPAC name is [(4aR,6R,7R,8S,8aR)-4-acetyl-7,8-diacetyloxy-3-oxo-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]oxazin-6-yl]methyl acetate.

Molecular Properties

Compound Name[(4aR,6R,7R,8S,8aR)-4-acetyl-7,8-diacetyloxy-3-oxo-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]oxazin-6-yl]methyl acetate
PubChem CID53468709
Molecular FormulaC16H21NO10
Molecular Weight387.34 g/mol
Exact Mass387.12
IUPAC Name[(4aR,6R,7R,8S,8aR)-4-acetyl-7,8-diacetyloxy-3-oxo-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]oxazin-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2[C@H](OCC(=O)N2C(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H21NO10/c1-7(18)17-12(22)6-24-15-14(26-10(4)21)13(25-9(3)20)11(27-16(15)17)5-23-8(2)19/h11,13-16H,5-6H2,1-4H3/t11-,13-,14+,15-,16-/m1/s1
InChIKeyCRXXSWCKZUIIEJ-YMILTQATSA-N
XLogP-1.09
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 5-1.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(4aR,6R,7R,8S,8aR)-4-acetyl-7,8-diacetyloxy-3-oxo-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]oxazin-6-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,7R,8S,8aR)-4-acetyl-7,8-diacetyloxy-3-oxo-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]oxazin-6-yl]methyl acetate?
The IUPAC name of [(4aR,6R,7R,8S,8aR)-4-acetyl-7,8-diacetyloxy-3-oxo-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]oxazin-6-yl]methyl acetate (CID 53468709) is [(4aR,6R,7R,8S,8aR)-4-acetyl-7,8-diacetyloxy-3-oxo-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]oxazin-6-yl]methyl acetate.
What is the SMILES notation for [(4aR,6R,7R,8S,8aR)-4-acetyl-7,8-diacetyloxy-3-oxo-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]oxazin-6-yl]methyl acetate?
The canonical SMILES for [(4aR,6R,7R,8S,8aR)-4-acetyl-7,8-diacetyloxy-3-oxo-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]oxazin-6-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H]2[C@H](OCC(=O)N2C(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(4aR,6R,7R,8S,8aR)-4-acetyl-7,8-diacetyloxy-3-oxo-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]oxazin-6-yl]methyl acetate?
The InChIKey is CRXXSWCKZUIIEJ-YMILTQATSA-N. The full InChI is InChI=1S/C16H21NO10/c1-7(18)17-12(22)6-24-15-14(26-10(4)21)13(25-9(3)20)11(27-16(15)17)5-23-8(2)19/h11,13-16H,5-6H2,1-4H3/t11-,13-,14+,15-,16-/m1/s1.
What are the key properties of [(4aR,6R,7R,8S,8aR)-4-acetyl-7,8-diacetyloxy-3-oxo-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]oxazin-6-yl]methyl acetate?
[(4aR,6R,7R,8S,8aR)-4-acetyl-7,8-diacetyloxy-3-oxo-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]oxazin-6-yl]methyl acetate has a molecular weight of 387.34 g/mol, XLogP of -1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,7R,8S,8aR)-4-acetyl-7,8-diacetyloxy-3-oxo-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]oxazin-6-yl]methyl acetate is sourced from PubChem (CID 53468709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).