methyl 2-[(1R,5R,7R,8aS)-7-hydroxy-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-8-phenylselanyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate

C29H37NO6Se — CID 139265815

IUPACmethyl 2-[(1R,5R,7R,8aS)-7-hydroxy-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-8-phenylselanyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate
SMILESCCCCC[C@H](OCc1ccccc1)[C@@H]1OC(=O)N2[C@@H](CC(=O)OC)C[C@@H](O)C([Se]c3ccccc3)[C@H]12
InChIInChI=1S/C29H37NO6Se/c1-3-4-7-16-24(35-19-20-12-8-5-9-13-20)27-26-28(37-22-14-10-6-11-15-22)23(31)17-21(18-25(32)34-2)30(26)29(33)36-27/h5-6,8-15,21,23-24,26-28,31H,3-4,7,16-19H2,1-2H3/t21-,23-,24+,26+,27+,28?/m1/s1
InChIKeyACNNEUHZEGYBAN-KYRWKBJJSA-N
MW574.58 g/mol
LogP3.86
Rot. Bonds12

About methyl 2-[(1R,5R,7R,8aS)-7-hydroxy-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-8-phenylselanyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate

methyl 2-[(1R,5R,7R,8aS)-7-hydroxy-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-8-phenylselanyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate (PubChem CID 139265815) has the molecular formula C29H37NO6Se and a molecular weight of 574.58 g/mol. Its IUPAC name is methyl 2-[(1R,5R,7R,8aS)-7-hydroxy-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-8-phenylselanyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,5R,7R,8aS)-7-hydroxy-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-8-phenylselanyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate
PubChem CID139265815
Molecular FormulaC29H37NO6Se
Molecular Weight574.58 g/mol
Exact Mass575.18
IUPAC Namemethyl 2-[(1R,5R,7R,8aS)-7-hydroxy-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-8-phenylselanyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate
SMILESCCCCC[C@H](OCc1ccccc1)[C@@H]1OC(=O)N2[C@@H](CC(=O)OC)C[C@@H](O)C([Se]c3ccccc3)[C@H]12
InChIInChI=1S/C29H37NO6Se/c1-3-4-7-16-24(35-19-20-12-8-5-9-13-20)27-26-28(37-22-14-10-6-11-15-22)23(31)17-21(18-25(32)34-2)30(26)29(33)36-27/h5-6,8-15,21,23-24,26-28,31H,3-4,7,16-19H2,1-2H3/t21-,23-,24+,26+,27+,28?/m1/s1
InChIKeyACNNEUHZEGYBAN-KYRWKBJJSA-N
XLogP3.86
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.58
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,5R,7R,8aS)-7-hydroxy-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-8-phenylselanyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate with MolForge

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Related Compounds

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1,6,7,8-Indolizinetetrol, octahydro-, 1,6-dibenzoate, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 21579529
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CID 14735284
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CID 11660001
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CID 72196634
6beta,7beta-Dibenzoyloxytropan-3alpha-ol
CID 163183687
4-Benzyloxy-2-carboxymethyl-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 4457601
tert-butyl (2S,3S,5R)-5-(2-methoxy-2-oxoethyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 13602406
Boc-o-benzyl-l-beta-homohydroxyproline
CID 16211053
[(1S,6S,7S,8S,8aR)-7-benzoyloxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate
CID 22842042
2-((2S)-4-(Benzyloxy)-1-(tert-butoxycarbonyl)pyrrolidin-2-yl)acetic acid
CID 56971772
benzyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 58778468

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,5R,7R,8aS)-7-hydroxy-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-8-phenylselanyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate?
The IUPAC name of methyl 2-[(1R,5R,7R,8aS)-7-hydroxy-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-8-phenylselanyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate (CID 139265815) is methyl 2-[(1R,5R,7R,8aS)-7-hydroxy-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-8-phenylselanyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,5R,7R,8aS)-7-hydroxy-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-8-phenylselanyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate?
The canonical SMILES for methyl 2-[(1R,5R,7R,8aS)-7-hydroxy-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-8-phenylselanyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate is CCCCC[C@H](OCc1ccccc1)[C@@H]1OC(=O)N2[C@@H](CC(=O)OC)C[C@@H](O)C([Se]c3ccccc3)[C@H]12.
What is the InChIKey of methyl 2-[(1R,5R,7R,8aS)-7-hydroxy-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-8-phenylselanyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate?
The InChIKey is ACNNEUHZEGYBAN-KYRWKBJJSA-N. The full InChI is InChI=1S/C29H37NO6Se/c1-3-4-7-16-24(35-19-20-12-8-5-9-13-20)27-26-28(37-22-14-10-6-11-15-22)23(31)17-21(18-25(32)34-2)30(26)29(33)36-27/h5-6,8-15,21,23-24,26-28,31H,3-4,7,16-19H2,1-2H3/t21-,23-,24+,26+,27+,28?/m1/s1.
What are the key properties of methyl 2-[(1R,5R,7R,8aS)-7-hydroxy-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-8-phenylselanyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate?
methyl 2-[(1R,5R,7R,8aS)-7-hydroxy-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-8-phenylselanyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate has a molecular weight of 574.58 g/mol, XLogP of 3.86, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,5R,7R,8aS)-7-hydroxy-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-8-phenylselanyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate is sourced from PubChem (CID 139265815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).