6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylic acid

C13H21NO6 — CID 18668460

IUPAC6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylic acid
SMILESCCC(CC)OC1C(O)C(C(=O)O)CC2NC(=O)OC21
InChIInChI=1S/C13H21NO6/c1-3-6(4-2)19-11-9(15)7(12(16)17)5-8-10(11)20-13(18)14-8/h6-11,15H,3-5H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyQJPFDSIPIXTQRY-UHFFFAOYSA-N
MW287.31 g/mol
LogP0.50
Rot. Bonds5

About 6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylic acid

6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylic acid (PubChem CID 18668460) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is 6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylic acid
PubChem CID18668460
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylic acid
SMILESCCC(CC)OC1C(O)C(C(=O)O)CC2NC(=O)OC21
InChIInChI=1S/C13H21NO6/c1-3-6(4-2)19-11-9(15)7(12(16)17)5-8-10(11)20-13(18)14-8/h6-11,15H,3-5H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyQJPFDSIPIXTQRY-UHFFFAOYSA-N
XLogP0.50
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylic acid (CID 18668460) is 6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylic acid is CCC(CC)OC1C(O)C(C(=O)O)CC2NC(=O)OC21.
What is the InChIKey of 6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is QJPFDSIPIXTQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6/c1-3-6(4-2)19-11-9(15)7(12(16)17)5-8-10(11)20-13(18)14-8/h6-11,15H,3-5H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylic acid?
6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 18668460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).