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

C10H13NO4 — CID 11973829

IUPAC(3aS,4S,6R,7aS)-4-methyl-6-prop-2-ynoxy-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one
SMILESC#CCO[C@H]1C[C@@H]2NC(=O)O[C@@H]2[C@H](C)O1
InChIInChI=1S/C10H13NO4/c1-3-4-13-8-5-7-9(6(2)14-8)15-10(12)11-7/h1,6-9H,4-5H2,2H3,(H,11,12)/t6-,7-,8+,9+/m0/s1
InChIKeyQLANZVPKOAKEBA-RBXMUDONSA-N
MW211.22 g/mol
LogP0.25
Rot. Bonds2

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

(3aS,4S,6R,7aS)-4-methyl-6-prop-2-ynoxy-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one (PubChem CID 11973829) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is (3aS,4S,6R,7aS)-4-methyl-6-prop-2-ynoxy-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,4S,6R,7aS)-4-methyl-6-prop-2-ynoxy-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one
PubChem CID11973829
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name(3aS,4S,6R,7aS)-4-methyl-6-prop-2-ynoxy-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one
SMILESC#CCO[C@H]1C[C@@H]2NC(=O)O[C@@H]2[C@H](C)O1
InChIInChI=1S/C10H13NO4/c1-3-4-13-8-5-7-9(6(2)14-8)15-10(12)11-7/h1,6-9H,4-5H2,2H3,(H,11,12)/t6-,7-,8+,9+/m0/s1
InChIKeyQLANZVPKOAKEBA-RBXMUDONSA-N
XLogP0.25
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-4-methyl-6-prop-2-ynoxy-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,4S,6R,7aS)-4-methyl-6-prop-2-ynoxy-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one (CID 11973829) is (3aS,4S,6R,7aS)-4-methyl-6-prop-2-ynoxy-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,4S,6R,7aS)-4-methyl-6-prop-2-ynoxy-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,4S,6R,7aS)-4-methyl-6-prop-2-ynoxy-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one is C#CCO[C@H]1C[C@@H]2NC(=O)O[C@@H]2[C@H](C)O1.
What is the InChIKey of (3aS,4S,6R,7aS)-4-methyl-6-prop-2-ynoxy-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one?
The InChIKey is QLANZVPKOAKEBA-RBXMUDONSA-N. The full InChI is InChI=1S/C10H13NO4/c1-3-4-13-8-5-7-9(6(2)14-8)15-10(12)11-7/h1,6-9H,4-5H2,2H3,(H,11,12)/t6-,7-,8+,9+/m0/s1.
What are the key properties of (3aS,4S,6R,7aS)-4-methyl-6-prop-2-ynoxy-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one?
(3aS,4S,6R,7aS)-4-methyl-6-prop-2-ynoxy-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one has a molecular weight of 211.22 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6R,7aS)-4-methyl-6-prop-2-ynoxy-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one is sourced from PubChem (CID 11973829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).