(5S,6S,7S,7aS)-6,7-dihydroxy-5-octyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

C14H25NO4 — CID 67173196

IUPAC(5S,6S,7S,7aS)-6,7-dihydroxy-5-octyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCCCCCCCC[C@H]1[C@H](O)[C@@H](O)[C@@H]2COC(=O)N12
InChIInChI=1S/C14H25NO4/c1-2-3-4-5-6-7-8-10-12(16)13(17)11-9-19-14(18)15(10)11/h10-13,16-17H,2-9H2,1H3/t10-,11-,12-,13-/m0/s1
InChIKeyVLSAJNDTSCVZKZ-CYDGBPFRSA-N
MW271.36 g/mol
LogP1.66
Rot. Bonds7

About (5S,6S,7S,7aS)-6,7-dihydroxy-5-octyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

(5S,6S,7S,7aS)-6,7-dihydroxy-5-octyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 67173196) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is (5S,6S,7S,7aS)-6,7-dihydroxy-5-octyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.

Molecular Properties

Compound Name(5S,6S,7S,7aS)-6,7-dihydroxy-5-octyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID67173196
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name(5S,6S,7S,7aS)-6,7-dihydroxy-5-octyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCCCCCCCC[C@H]1[C@H](O)[C@@H](O)[C@@H]2COC(=O)N12
InChIInChI=1S/C14H25NO4/c1-2-3-4-5-6-7-8-10-12(16)13(17)11-9-19-14(18)15(10)11/h10-13,16-17H,2-9H2,1H3/t10-,11-,12-,13-/m0/s1
InChIKeyVLSAJNDTSCVZKZ-CYDGBPFRSA-N
XLogP1.66
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S,6S,7S,7aS)-6,7-dihydroxy-5-octyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7S,7aS)-6,7-dihydroxy-5-octyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The IUPAC name of (5S,6S,7S,7aS)-6,7-dihydroxy-5-octyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 67173196) is (5S,6S,7S,7aS)-6,7-dihydroxy-5-octyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.
What is the SMILES notation for (5S,6S,7S,7aS)-6,7-dihydroxy-5-octyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The canonical SMILES for (5S,6S,7S,7aS)-6,7-dihydroxy-5-octyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is CCCCCCCC[C@H]1[C@H](O)[C@@H](O)[C@@H]2COC(=O)N12.
What is the InChIKey of (5S,6S,7S,7aS)-6,7-dihydroxy-5-octyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is VLSAJNDTSCVZKZ-CYDGBPFRSA-N. The full InChI is InChI=1S/C14H25NO4/c1-2-3-4-5-6-7-8-10-12(16)13(17)11-9-19-14(18)15(10)11/h10-13,16-17H,2-9H2,1H3/t10-,11-,12-,13-/m0/s1.
What are the key properties of (5S,6S,7S,7aS)-6,7-dihydroxy-5-octyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
(5S,6S,7S,7aS)-6,7-dihydroxy-5-octyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 271.36 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7S,7aS)-6,7-dihydroxy-5-octyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 67173196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).