(1'R,3aR,6S,6aS)-1-benzylspiro[3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazole-6,5'-cyclopent-2-ene]-1'-ol

C16H19NO3 — CID 11850531

IUPAC(1'R,3aR,6S,6aS)-1-benzylspiro[3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazole-6,5'-cyclopent-2-ene]-1'-ol
SMILESO[C@@H]1C=CC[C@@]12OC[C@@H]1CON(Cc3ccccc3)[C@@H]12
InChIInChI=1S/C16H19NO3/c18-14-7-4-8-16(14)15-13(10-19-16)11-20-17(15)9-12-5-2-1-3-6-12/h1-7,13-15,18H,8-11H2/t13-,14-,15+,16-/m1/s1
InChIKeyOTYDTELOMIBDBU-LVQVYYBASA-N
MW273.33 g/mol
LogP1.51
Rot. Bonds2

About (1'R,3aR,6S,6aS)-1-benzylspiro[3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazole-6,5'-cyclopent-2-ene]-1'-ol

(1'R,3aR,6S,6aS)-1-benzylspiro[3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazole-6,5'-cyclopent-2-ene]-1'-ol (PubChem CID 11850531) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (1'R,3aR,6S,6aS)-1-benzylspiro[3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazole-6,5'-cyclopent-2-ene]-1'-ol.

Molecular Properties

Compound Name(1'R,3aR,6S,6aS)-1-benzylspiro[3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazole-6,5'-cyclopent-2-ene]-1'-ol
PubChem CID11850531
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(1'R,3aR,6S,6aS)-1-benzylspiro[3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazole-6,5'-cyclopent-2-ene]-1'-ol
SMILESO[C@@H]1C=CC[C@@]12OC[C@@H]1CON(Cc3ccccc3)[C@@H]12
InChIInChI=1S/C16H19NO3/c18-14-7-4-8-16(14)15-13(10-19-16)11-20-17(15)9-12-5-2-1-3-6-12/h1-7,13-15,18H,8-11H2/t13-,14-,15+,16-/m1/s1
InChIKeyOTYDTELOMIBDBU-LVQVYYBASA-N
XLogP1.51
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1'R,3aR,6S,6aS)-1-benzylspiro[3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazole-6,5'-cyclopent-2-ene]-1'-ol?
The IUPAC name of (1'R,3aR,6S,6aS)-1-benzylspiro[3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazole-6,5'-cyclopent-2-ene]-1'-ol (CID 11850531) is (1'R,3aR,6S,6aS)-1-benzylspiro[3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazole-6,5'-cyclopent-2-ene]-1'-ol.
What is the SMILES notation for (1'R,3aR,6S,6aS)-1-benzylspiro[3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazole-6,5'-cyclopent-2-ene]-1'-ol?
The canonical SMILES for (1'R,3aR,6S,6aS)-1-benzylspiro[3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazole-6,5'-cyclopent-2-ene]-1'-ol is O[C@@H]1C=CC[C@@]12OC[C@@H]1CON(Cc3ccccc3)[C@@H]12.
What is the InChIKey of (1'R,3aR,6S,6aS)-1-benzylspiro[3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazole-6,5'-cyclopent-2-ene]-1'-ol?
The InChIKey is OTYDTELOMIBDBU-LVQVYYBASA-N. The full InChI is InChI=1S/C16H19NO3/c18-14-7-4-8-16(14)15-13(10-19-16)11-20-17(15)9-12-5-2-1-3-6-12/h1-7,13-15,18H,8-11H2/t13-,14-,15+,16-/m1/s1.
What are the key properties of (1'R,3aR,6S,6aS)-1-benzylspiro[3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazole-6,5'-cyclopent-2-ene]-1'-ol?
(1'R,3aR,6S,6aS)-1-benzylspiro[3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazole-6,5'-cyclopent-2-ene]-1'-ol has a molecular weight of 273.33 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,3aR,6S,6aS)-1-benzylspiro[3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazole-6,5'-cyclopent-2-ene]-1'-ol is sourced from PubChem (CID 11850531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).