(3R,6S,8R,8aS)-8-ethyl-3-phenyl-6-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one

C18H23NO2 — CID 11694881

IUPAC(3R,6S,8R,8aS)-8-ethyl-3-phenyl-6-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESC=CC[C@H]1C[C@@H](CC)[C@@H]2OC[C@@H](c3ccccc3)N2C1=O
InChIInChI=1S/C18H23NO2/c1-3-8-15-11-13(4-2)18-19(17(15)20)16(12-21-18)14-9-6-5-7-10-14/h3,5-7,9-10,13,15-16,18H,1,4,8,11-12H2,2H3/t13-,15+,16+,18+/m1/s1
InChIKeyYOCFTYHAHZGWJS-VKZRIFJHSA-N
MW285.39 g/mol
LogP3.53
Rot. Bonds4

About (3R,6S,8R,8aS)-8-ethyl-3-phenyl-6-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one

(3R,6S,8R,8aS)-8-ethyl-3-phenyl-6-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one (PubChem CID 11694881) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (3R,6S,8R,8aS)-8-ethyl-3-phenyl-6-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one.

Molecular Properties

Compound Name(3R,6S,8R,8aS)-8-ethyl-3-phenyl-6-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
PubChem CID11694881
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name(3R,6S,8R,8aS)-8-ethyl-3-phenyl-6-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESC=CC[C@H]1C[C@@H](CC)[C@@H]2OC[C@@H](c3ccccc3)N2C1=O
InChIInChI=1S/C18H23NO2/c1-3-8-15-11-13(4-2)18-19(17(15)20)16(12-21-18)14-9-6-5-7-10-14/h3,5-7,9-10,13,15-16,18H,1,4,8,11-12H2,2H3/t13-,15+,16+,18+/m1/s1
InChIKeyYOCFTYHAHZGWJS-VKZRIFJHSA-N
XLogP3.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,6S,8R,8aS)-8-ethyl-3-phenyl-6-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,8R,8aS)-8-ethyl-3-phenyl-6-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one?
The IUPAC name of (3R,6S,8R,8aS)-8-ethyl-3-phenyl-6-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one (CID 11694881) is (3R,6S,8R,8aS)-8-ethyl-3-phenyl-6-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one.
What is the SMILES notation for (3R,6S,8R,8aS)-8-ethyl-3-phenyl-6-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one?
The canonical SMILES for (3R,6S,8R,8aS)-8-ethyl-3-phenyl-6-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one is C=CC[C@H]1C[C@@H](CC)[C@@H]2OC[C@@H](c3ccccc3)N2C1=O.
What is the InChIKey of (3R,6S,8R,8aS)-8-ethyl-3-phenyl-6-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one?
The InChIKey is YOCFTYHAHZGWJS-VKZRIFJHSA-N. The full InChI is InChI=1S/C18H23NO2/c1-3-8-15-11-13(4-2)18-19(17(15)20)16(12-21-18)14-9-6-5-7-10-14/h3,5-7,9-10,13,15-16,18H,1,4,8,11-12H2,2H3/t13-,15+,16+,18+/m1/s1.
What are the key properties of (3R,6S,8R,8aS)-8-ethyl-3-phenyl-6-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one?
(3R,6S,8R,8aS)-8-ethyl-3-phenyl-6-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one has a molecular weight of 285.39 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,8R,8aS)-8-ethyl-3-phenyl-6-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 11694881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).