(3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-prop-2-ynoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one

C12H15NO5 — CID 11973831

IUPAC(3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-prop-2-ynoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
SMILESC#CCO[C@H]1C[C@H]2[C@H](OC(=O)N2C(C)=O)[C@H](C)O1
InChIInChI=1S/C12H15NO5/c1-4-5-16-10-6-9-11(7(2)17-10)18-12(15)13(9)8(3)14/h1,7,9-11H,5-6H2,2-3H3/t7-,9-,10+,11+/m0/s1
InChIKeyXJIRRXPCRSDEHO-CPOMMVLXSA-N
MW253.25 g/mol
LogP0.51
Rot. Bonds2

About (3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-prop-2-ynoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one

(3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-prop-2-ynoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one (PubChem CID 11973831) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is (3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-prop-2-ynoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-prop-2-ynoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
PubChem CID11973831
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name(3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-prop-2-ynoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
SMILESC#CCO[C@H]1C[C@H]2[C@H](OC(=O)N2C(C)=O)[C@H](C)O1
InChIInChI=1S/C12H15NO5/c1-4-5-16-10-6-9-11(7(2)17-10)18-12(15)13(9)8(3)14/h1,7,9-11H,5-6H2,2-3H3/t7-,9-,10+,11+/m0/s1
InChIKeyXJIRRXPCRSDEHO-CPOMMVLXSA-N
XLogP0.51
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-prop-2-ynoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-prop-2-ynoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one (CID 11973831) is (3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-prop-2-ynoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-prop-2-ynoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-prop-2-ynoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one is C#CCO[C@H]1C[C@H]2[C@H](OC(=O)N2C(C)=O)[C@H](C)O1.
What is the InChIKey of (3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-prop-2-ynoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one?
The InChIKey is XJIRRXPCRSDEHO-CPOMMVLXSA-N. The full InChI is InChI=1S/C12H15NO5/c1-4-5-16-10-6-9-11(7(2)17-10)18-12(15)13(9)8(3)14/h1,7,9-11H,5-6H2,2-3H3/t7-,9-,10+,11+/m0/s1.
What are the key properties of (3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-prop-2-ynoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one?
(3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-prop-2-ynoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one has a molecular weight of 253.25 g/mol, XLogP of 0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-prop-2-ynoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one is sourced from PubChem (CID 11973831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).