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

C21H27NO4S2 — CID 11270132

IUPACethyl 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
SMILESCCOC(=O)C1([C@@H]2CC(=O)N3[C@H](OC[C@H]3c3ccccc3)[C@H]2CC)SCCS1
InChIInChI=1S/C21H27NO4S2/c1-3-15-16(21(20(24)25-4-2)27-10-11-28-21)12-18(23)22-17(13-26-19(15)22)14-8-6-5-7-9-14/h5-9,15-17,19H,3-4,10-13H2,1-2H3/t15-,16+,17-,19+/m0/s1
InChIKeyKAOGZLHXFFOWHN-MJQMVNBJSA-N
MW421.58 g/mol
LogP3.70
Rot. Bonds5

About 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

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 (PubChem CID 11270132) has the molecular formula C21H27NO4S2 and a molecular weight of 421.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID11270132
Molecular FormulaC21H27NO4S2
Molecular Weight421.58 g/mol
Exact Mass421.14
IUPAC Nameethyl 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
SMILESCCOC(=O)C1([C@@H]2CC(=O)N3[C@H](OC[C@H]3c3ccccc3)[C@H]2CC)SCCS1
InChIInChI=1S/C21H27NO4S2/c1-3-15-16(21(20(24)25-4-2)27-10-11-28-21)12-18(23)22-17(13-26-19(15)22)14-8-6-5-7-9-14/h5-9,15-17,19H,3-4,10-13H2,1-2H3/t15-,16+,17-,19+/m0/s1
InChIKeyKAOGZLHXFFOWHN-MJQMVNBJSA-N
XLogP3.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 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
ethyl 2-[(3R,7S,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-7-yl]acetate
CID 11450361
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]acetate
CID 15922348
tert-butyl (3R,7S,8R,8aS)-7-ethenyl-8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
CID 44127943
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
ethyl 2-[(3R,7R,8aS)-8a-methyl-5-oxo-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-7-yl]acetate
CID 102024519
methyl (3R,7R,8S,8aR)-5-oxo-3-phenyl-7,8-bis(prop-2-enyl)-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
CID 12175345
methyl (3R,6aR,10aS,10bR)-5-oxo-3-phenyl-2,3,6,6a,7,10,10a,10b-octahydro-[1,3]oxazolo[2,3-a]isoquinoline-6-carboxylate
CID 12175347
ethyl 2-[(3R,7S,8aS)-6-(1,3-dithiolane-2-carbonyl)-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 21576452
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-dithiane-2-carboxylate
CID 21576453

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1([C@@H]2CC(=O)N3[C@H](OC[C@H]3c3ccccc3)[C@H]2CC)SCCS1.
What is the InChIKey of 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?
The InChIKey is KAOGZLHXFFOWHN-MJQMVNBJSA-N. The full InChI is InChI=1S/C21H27NO4S2/c1-3-15-16(21(20(24)25-4-2)27-10-11-28-21)12-18(23)22-17(13-26-19(15)22)14-8-6-5-7-9-14/h5-9,15-17,19H,3-4,10-13H2,1-2H3/t15-,16+,17-,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 421.58 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11270132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).