(2R,3aS,7S)-3a-pent-4-enyl-2-phenyl-7-(phenylmethoxymethyl)-2,3,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine

C26H33NO2 — CID 71483476

IUPAC(2R,3aS,7S)-3a-pent-4-enyl-2-phenyl-7-(phenylmethoxymethyl)-2,3,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine
SMILESC=CCCC[C@@]12CCC[C@@H](COCc3ccccc3)N1O[C@@H](c1ccccc1)C2
InChIInChI=1S/C26H33NO2/c1-2-3-10-17-26-18-11-16-24(21-28-20-22-12-6-4-7-13-22)27(26)29-25(19-26)23-14-8-5-9-15-23/h2,4-9,12-15,24-25H,1,3,10-11,16-21H2/t24-,25+,26-/m0/s1
InChIKeyDQFRTIIUKBIJJM-NXCFDTQHSA-N
MW391.56 g/mol
LogP6.23
Rot. Bonds9

About (2R,3aS,7S)-3a-pent-4-enyl-2-phenyl-7-(phenylmethoxymethyl)-2,3,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine

(2R,3aS,7S)-3a-pent-4-enyl-2-phenyl-7-(phenylmethoxymethyl)-2,3,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine (PubChem CID 71483476) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is (2R,3aS,7S)-3a-pent-4-enyl-2-phenyl-7-(phenylmethoxymethyl)-2,3,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine.

Molecular Properties

Compound Name(2R,3aS,7S)-3a-pent-4-enyl-2-phenyl-7-(phenylmethoxymethyl)-2,3,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine
PubChem CID71483476
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Name(2R,3aS,7S)-3a-pent-4-enyl-2-phenyl-7-(phenylmethoxymethyl)-2,3,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine
SMILESC=CCCC[C@@]12CCC[C@@H](COCc3ccccc3)N1O[C@@H](c1ccccc1)C2
InChIInChI=1S/C26H33NO2/c1-2-3-10-17-26-18-11-16-24(21-28-20-22-12-6-4-7-13-22)27(26)29-25(19-26)23-14-8-5-9-15-23/h2,4-9,12-15,24-25H,1,3,10-11,16-21H2/t24-,25+,26-/m0/s1
InChIKeyDQFRTIIUKBIJJM-NXCFDTQHSA-N
XLogP6.23
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7S)-3a-pent-4-enyl-2-phenyl-7-(phenylmethoxymethyl)-2,3,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine?
The IUPAC name of (2R,3aS,7S)-3a-pent-4-enyl-2-phenyl-7-(phenylmethoxymethyl)-2,3,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine (CID 71483476) is (2R,3aS,7S)-3a-pent-4-enyl-2-phenyl-7-(phenylmethoxymethyl)-2,3,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine.
What is the SMILES notation for (2R,3aS,7S)-3a-pent-4-enyl-2-phenyl-7-(phenylmethoxymethyl)-2,3,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine?
The canonical SMILES for (2R,3aS,7S)-3a-pent-4-enyl-2-phenyl-7-(phenylmethoxymethyl)-2,3,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine is C=CCCC[C@@]12CCC[C@@H](COCc3ccccc3)N1O[C@@H](c1ccccc1)C2.
What is the InChIKey of (2R,3aS,7S)-3a-pent-4-enyl-2-phenyl-7-(phenylmethoxymethyl)-2,3,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine?
The InChIKey is DQFRTIIUKBIJJM-NXCFDTQHSA-N. The full InChI is InChI=1S/C26H33NO2/c1-2-3-10-17-26-18-11-16-24(21-28-20-22-12-6-4-7-13-22)27(26)29-25(19-26)23-14-8-5-9-15-23/h2,4-9,12-15,24-25H,1,3,10-11,16-21H2/t24-,25+,26-/m0/s1.
What are the key properties of (2R,3aS,7S)-3a-pent-4-enyl-2-phenyl-7-(phenylmethoxymethyl)-2,3,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine?
(2R,3aS,7S)-3a-pent-4-enyl-2-phenyl-7-(phenylmethoxymethyl)-2,3,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine has a molecular weight of 391.56 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7S)-3a-pent-4-enyl-2-phenyl-7-(phenylmethoxymethyl)-2,3,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine is sourced from PubChem (CID 71483476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).