(3R,5S,8aR)-5-pentyl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine

C18H27NO — CID 10636009

IUPAC(3R,5S,8aR)-5-pentyl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
SMILESCCCCC[C@H]1CCC[C@H]2OC[C@@H](c3ccccc3)N12
InChIInChI=1S/C18H27NO/c1-2-3-5-11-16-12-8-13-18-19(16)17(14-20-18)15-9-6-4-7-10-15/h4,6-7,9-10,16-18H,2-3,5,8,11-14H2,1H3/t16-,17-,18+/m0/s1
InChIKeyCOBJUGSIBGVJEZ-OKZBNKHCSA-N
MW273.42 g/mol
LogP4.52
Rot. Bonds5

About (3R,5S,8aR)-5-pentyl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine

(3R,5S,8aR)-5-pentyl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine (PubChem CID 10636009) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is (3R,5S,8aR)-5-pentyl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine.

Molecular Properties

Compound Name(3R,5S,8aR)-5-pentyl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
PubChem CID10636009
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name(3R,5S,8aR)-5-pentyl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
SMILESCCCCC[C@H]1CCC[C@H]2OC[C@@H](c3ccccc3)N12
InChIInChI=1S/C18H27NO/c1-2-3-5-11-16-12-8-13-18-19(16)17(14-20-18)15-9-6-4-7-10-15/h4,6-7,9-10,16-18H,2-3,5,8,11-14H2,1H3/t16-,17-,18+/m0/s1
InChIKeyCOBJUGSIBGVJEZ-OKZBNKHCSA-N
XLogP4.52
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,5R,8aS)-3,5-diphenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 100924252
2-[(3R,5R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetaldehyde
CID 10728230
5-diethoxyphosphoryl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 3848592
3-phenyl-5-prop-2-enyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole
CID 3771762
ethyl 2-[(3S,5S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetate
CID 10731104
(2R,6S)-1-pentyl-2,6-diphenylpiperidine
CID 132552857
(3R,5S,8S,8aR)-3-phenyl-8-phenylmethoxy-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 11089463
6-decyl-1-hydroxy-3-phenylpiperidin-2-one
CID 56985984
(3R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole
CID 25229090
(4R,6R,8R)-8-hexyl-4,6-diphenyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazin-1-one
CID 15468887
(2-butylcyclopentyl)benzene
CID 20616758
4-hexyl-2-phenyl-1,3-dioxolane
CID 13289082

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8aR)-5-pentyl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
The IUPAC name of (3R,5S,8aR)-5-pentyl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine (CID 10636009) is (3R,5S,8aR)-5-pentyl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine.
What is the SMILES notation for (3R,5S,8aR)-5-pentyl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
The canonical SMILES for (3R,5S,8aR)-5-pentyl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine is CCCCC[C@H]1CCC[C@H]2OC[C@@H](c3ccccc3)N12.
What is the InChIKey of (3R,5S,8aR)-5-pentyl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
The InChIKey is COBJUGSIBGVJEZ-OKZBNKHCSA-N. The full InChI is InChI=1S/C18H27NO/c1-2-3-5-11-16-12-8-13-18-19(16)17(14-20-18)15-9-6-4-7-10-15/h4,6-7,9-10,16-18H,2-3,5,8,11-14H2,1H3/t16-,17-,18+/m0/s1.
What are the key properties of (3R,5S,8aR)-5-pentyl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
(3R,5S,8aR)-5-pentyl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine has a molecular weight of 273.42 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8aR)-5-pentyl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine is sourced from PubChem (CID 10636009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).