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

C13H21NO4 — CID 11973830

IUPAC(3aS,4S,6R,7aS)-6-cyclohexyloxy-4-methyl-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one
SMILESC[C@@H]1O[C@@H](OC2CCCCC2)C[C@@H]2NC(=O)O[C@@H]21
InChIInChI=1S/C13H21NO4/c1-8-12-10(14-13(15)18-12)7-11(16-8)17-9-5-3-2-4-6-9/h8-12H,2-7H2,1H3,(H,14,15)/t8-,10-,11-,12+/m0/s1
InChIKeyHLISZSBJDUQUQD-PDEGPIFNSA-N
MW255.31 g/mol
LogP1.95
Rot. Bonds2

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

(3aS,4S,6R,7aS)-6-cyclohexyloxy-4-methyl-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one (PubChem CID 11973830) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (3aS,4S,6R,7aS)-6-cyclohexyloxy-4-methyl-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,4S,6R,7aS)-6-cyclohexyloxy-4-methyl-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one
PubChem CID11973830
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(3aS,4S,6R,7aS)-6-cyclohexyloxy-4-methyl-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one
SMILESC[C@@H]1O[C@@H](OC2CCCCC2)C[C@@H]2NC(=O)O[C@@H]21
InChIInChI=1S/C13H21NO4/c1-8-12-10(14-13(15)18-12)7-11(16-8)17-9-5-3-2-4-6-9/h8-12H,2-7H2,1H3,(H,14,15)/t8-,10-,11-,12+/m0/s1
InChIKeyHLISZSBJDUQUQD-PDEGPIFNSA-N
XLogP1.95
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,4S,6R,7aS)-6-cyclohexyloxy-4-methyl-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6R,7aS)-6-cyclohexyloxy-4-methyl-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,4S,6R,7aS)-6-cyclohexyloxy-4-methyl-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one (CID 11973830) is (3aS,4S,6R,7aS)-6-cyclohexyloxy-4-methyl-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)-6-cyclohexyloxy-4-methyl-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,4S,6R,7aS)-6-cyclohexyloxy-4-methyl-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one is C[C@@H]1O[C@@H](OC2CCCCC2)C[C@@H]2NC(=O)O[C@@H]21.
What is the InChIKey of (3aS,4S,6R,7aS)-6-cyclohexyloxy-4-methyl-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one?
The InChIKey is HLISZSBJDUQUQD-PDEGPIFNSA-N. The full InChI is InChI=1S/C13H21NO4/c1-8-12-10(14-13(15)18-12)7-11(16-8)17-9-5-3-2-4-6-9/h8-12H,2-7H2,1H3,(H,14,15)/t8-,10-,11-,12+/m0/s1.
What are the key properties of (3aS,4S,6R,7aS)-6-cyclohexyloxy-4-methyl-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one?
(3aS,4S,6R,7aS)-6-cyclohexyloxy-4-methyl-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one has a molecular weight of 255.31 g/mol, XLogP of 1.95, 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)-6-cyclohexyloxy-4-methyl-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one is sourced from PubChem (CID 11973830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).