(3R,7R,8S,8aR)-8-ethyl-3-phenyl-7-(2-phenyl-1,3-dithian-2-yl)-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one

C25H29NO2S2 — CID 11293580

IUPAC(3R,7R,8S,8aR)-8-ethyl-3-phenyl-7-(2-phenyl-1,3-dithian-2-yl)-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESCC[C@@H]1[C@H]2OC[C@@H](c3ccccc3)N2C(=O)C[C@H]1C1(c2ccccc2)SCCCS1
InChIInChI=1S/C25H29NO2S2/c1-2-20-21(25(29-14-9-15-30-25)19-12-7-4-8-13-19)16-23(27)26-22(17-28-24(20)26)18-10-5-3-6-11-18/h3-8,10-13,20-22,24H,2,9,14-17H2,1H3/t20-,21+,22-,24+/m0/s1
InChIKeyZTWRBSMSTTVYNQ-HYVLGVRCSA-N
MW439.65 g/mol
LogP5.68
Rot. Bonds4

About (3R,7R,8S,8aR)-8-ethyl-3-phenyl-7-(2-phenyl-1,3-dithian-2-yl)-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one

(3R,7R,8S,8aR)-8-ethyl-3-phenyl-7-(2-phenyl-1,3-dithian-2-yl)-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one (PubChem CID 11293580) has the molecular formula C25H29NO2S2 and a molecular weight of 439.65 g/mol. Its IUPAC name is (3R,7R,8S,8aR)-8-ethyl-3-phenyl-7-(2-phenyl-1,3-dithian-2-yl)-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one.

Molecular Properties

Compound Name(3R,7R,8S,8aR)-8-ethyl-3-phenyl-7-(2-phenyl-1,3-dithian-2-yl)-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
PubChem CID11293580
Molecular FormulaC25H29NO2S2
Molecular Weight439.65 g/mol
Exact Mass439.16
IUPAC Name(3R,7R,8S,8aR)-8-ethyl-3-phenyl-7-(2-phenyl-1,3-dithian-2-yl)-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESCC[C@@H]1[C@H]2OC[C@@H](c3ccccc3)N2C(=O)C[C@H]1C1(c2ccccc2)SCCCS1
InChIInChI=1S/C25H29NO2S2/c1-2-20-21(25(29-14-9-15-30-25)19-12-7-4-8-13-19)16-23(27)26-22(17-28-24(20)26)18-10-5-3-6-11-18/h3-8,10-13,20-22,24H,2,9,14-17H2,1H3/t20-,21+,22-,24+/m0/s1
InChIKeyZTWRBSMSTTVYNQ-HYVLGVRCSA-N
XLogP5.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.65
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

ethyl 2-[(3R,7R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-7-yl]-1,3-dithiolane-2-carboxylate
CID 11270132
(3R,7R,8aR)-3-phenyl-7-(2-phenyl-1,3-dithian-2-yl)-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11384358
(3R,7S,8aR)-3-phenyl-7-(2-phenyl-1,3-dithian-2-yl)-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11441290
(3R,6S,8aR)-6-benzyl-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11522402
(3R,6S,8aS)-6-benzyl-6-ethyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 16723843
Ethyl 2-(8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-7-yl)-1,3-dithiolane-2-carboxylate
CID 72777529
(3R,7R,8S,8aR)-8-ethyl-3-phenyl-7-(2-phenyl-1,3-dithian-2-yl)-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 139089679
3-[4-[2-(4-Fluorophenyl)-1,3-dithian-2-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 177806381
(3R,8aR)-3-phenyl-8a-(3-phenylpropyl)-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 21590348
(3R,8R)-3,8-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 58592944
(3R,8R)-3,8-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one;2-phenylpentanal
CID 90804341
(3R,8S,8aS)-3,8-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 10957325

Frequently Asked Questions

What is the IUPAC name of (3R,7R,8S,8aR)-8-ethyl-3-phenyl-7-(2-phenyl-1,3-dithian-2-yl)-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one?
The IUPAC name of (3R,7R,8S,8aR)-8-ethyl-3-phenyl-7-(2-phenyl-1,3-dithian-2-yl)-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one (CID 11293580) is (3R,7R,8S,8aR)-8-ethyl-3-phenyl-7-(2-phenyl-1,3-dithian-2-yl)-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one.
What is the SMILES notation for (3R,7R,8S,8aR)-8-ethyl-3-phenyl-7-(2-phenyl-1,3-dithian-2-yl)-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one?
The canonical SMILES for (3R,7R,8S,8aR)-8-ethyl-3-phenyl-7-(2-phenyl-1,3-dithian-2-yl)-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one is CC[C@@H]1[C@H]2OC[C@@H](c3ccccc3)N2C(=O)C[C@H]1C1(c2ccccc2)SCCCS1.
What is the InChIKey of (3R,7R,8S,8aR)-8-ethyl-3-phenyl-7-(2-phenyl-1,3-dithian-2-yl)-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one?
The InChIKey is ZTWRBSMSTTVYNQ-HYVLGVRCSA-N. The full InChI is InChI=1S/C25H29NO2S2/c1-2-20-21(25(29-14-9-15-30-25)19-12-7-4-8-13-19)16-23(27)26-22(17-28-24(20)26)18-10-5-3-6-11-18/h3-8,10-13,20-22,24H,2,9,14-17H2,1H3/t20-,21+,22-,24+/m0/s1.
What are the key properties of (3R,7R,8S,8aR)-8-ethyl-3-phenyl-7-(2-phenyl-1,3-dithian-2-yl)-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one?
(3R,7R,8S,8aR)-8-ethyl-3-phenyl-7-(2-phenyl-1,3-dithian-2-yl)-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one has a molecular weight of 439.65 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R,8S,8aR)-8-ethyl-3-phenyl-7-(2-phenyl-1,3-dithian-2-yl)-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 11293580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).