(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

C50H58N2O4S4 — CID 139089679

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.CC[C@@H]1[C@H]2OC[C@@H](c3ccccc3)N2C(=O)C[C@H]1C1(c2ccccc2)SCCCS1
InChIInChI=1S/2C25H29NO2S2/c2*1-2-20-21(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/h2*3-8,10-13,20-22,24H,2,9,14-17H2,1H3/t2*20-,21+,22-,24+/m00/s1
InChIKeyCGDRUALVCYJFDO-DYEWZZMOSA-N
MW879.29 g/mol
LogP11.36
Rot. Bonds8

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 139089679) has the molecular formula C50H58N2O4S4 and a molecular weight of 879.29 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 CID139089679
Molecular FormulaC50H58N2O4S4
Molecular Weight879.29 g/mol
Exact Mass878.33
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.CC[C@@H]1[C@H]2OC[C@@H](c3ccccc3)N2C(=O)C[C@H]1C1(c2ccccc2)SCCCS1
InChIInChI=1S/2C25H29NO2S2/c2*1-2-20-21(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/h2*3-8,10-13,20-22,24H,2,9,14-17H2,1H3/t2*20-,21+,22-,24+/m00/s1
InChIKeyCGDRUALVCYJFDO-DYEWZZMOSA-N
XLogP11.36
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.29
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

(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
(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,7S,8S,8aR)-7-(1,3-dithian-2-yl)-8-ethyl-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 21576480
(3R,7R,8S,8aR)-7-(1,3-dithian-2-yl)-8-ethyl-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 21576481
(3R,8R,8aR)-8-[2-(2-methyl-1,3-dithian-2-yl)ethyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 101425410

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 139089679) 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.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 CGDRUALVCYJFDO-DYEWZZMOSA-N. The full InChI is InChI=1S/2C25H29NO2S2/c2*1-2-20-21(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/h2*3-8,10-13,20-22,24H,2,9,14-17H2,1H3/t2*20-,21+,22-,24+/m00/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 879.29 g/mol, XLogP of 11.36, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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 139089679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).