ethyl (3aS,5R,6R,7R,7aS)-6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylate

C15H25NO6 — CID 11162845

IUPACethyl (3aS,5R,6R,7R,7aS)-6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]2NC(=O)O[C@@H]2[C@H](OC(CC)CC)[C@@H]1O
InChIInChI=1S/C15H25NO6/c1-4-8(5-2)21-13-11(17)9(14(18)20-6-3)7-10-12(13)22-15(19)16-10/h8-13,17H,4-7H2,1-3H3,(H,16,19)/t9-,10+,11-,12+,13-/m1/s1
InChIKeyUJZVOFWXXMYEQJ-RXGFPQBGSA-N
MW315.37 g/mol
LogP0.98
Rot. Bonds6

About ethyl (3aS,5R,6R,7R,7aS)-6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylate

ethyl (3aS,5R,6R,7R,7aS)-6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylate (PubChem CID 11162845) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl (3aS,5R,6R,7R,7aS)-6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,5R,6R,7R,7aS)-6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylate
PubChem CID11162845
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Nameethyl (3aS,5R,6R,7R,7aS)-6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]2NC(=O)O[C@@H]2[C@H](OC(CC)CC)[C@@H]1O
InChIInChI=1S/C15H25NO6/c1-4-8(5-2)21-13-11(17)9(14(18)20-6-3)7-10-12(13)22-15(19)16-10/h8-13,17H,4-7H2,1-3H3,(H,16,19)/t9-,10+,11-,12+,13-/m1/s1
InChIKeyUJZVOFWXXMYEQJ-RXGFPQBGSA-N
XLogP0.98
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (3aS,5R,6R,7R,7aS)-6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,5R,6R,7R,7aS)-6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylate?
The IUPAC name of ethyl (3aS,5R,6R,7R,7aS)-6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylate (CID 11162845) is ethyl (3aS,5R,6R,7R,7aS)-6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for ethyl (3aS,5R,6R,7R,7aS)-6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for ethyl (3aS,5R,6R,7R,7aS)-6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylate is CCOC(=O)[C@@H]1C[C@@H]2NC(=O)O[C@@H]2[C@H](OC(CC)CC)[C@@H]1O.
What is the InChIKey of ethyl (3aS,5R,6R,7R,7aS)-6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylate?
The InChIKey is UJZVOFWXXMYEQJ-RXGFPQBGSA-N. The full InChI is InChI=1S/C15H25NO6/c1-4-8(5-2)21-13-11(17)9(14(18)20-6-3)7-10-12(13)22-15(19)16-10/h8-13,17H,4-7H2,1-3H3,(H,16,19)/t9-,10+,11-,12+,13-/m1/s1.
What are the key properties of ethyl (3aS,5R,6R,7R,7aS)-6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylate?
ethyl (3aS,5R,6R,7R,7aS)-6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,5R,6R,7R,7aS)-6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 11162845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).