[(3aS,6S,7R,7aR)-4-benzyl-2-oxo-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-6-yl] acetate

C23H25NO5 — CID 101040078

IUPAC[(3aS,6S,7R,7aR)-4-benzyl-2-oxo-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-6-yl] acetate
SMILESCC(=O)O[C@H]1CN(Cc2ccccc2)[C@H]2CC(=O)O[C@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C23H25NO5/c1-16(25)28-20-14-24(13-17-8-4-2-5-9-17)19-12-21(26)29-22(19)23(20)27-15-18-10-6-3-7-11-18/h2-11,19-20,22-23H,12-15H2,1H3/t19-,20-,22+,23+/m0/s1
InChIKeyOMOGMCNEOXNYRU-JFJDKTSWSA-N
MW395.46 g/mol
LogP2.70
Rot. Bonds6

About [(3aS,6S,7R,7aR)-4-benzyl-2-oxo-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-6-yl] acetate

[(3aS,6S,7R,7aR)-4-benzyl-2-oxo-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-6-yl] acetate (PubChem CID 101040078) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is [(3aS,6S,7R,7aR)-4-benzyl-2-oxo-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-6-yl] acetate.

Molecular Properties

Compound Name[(3aS,6S,7R,7aR)-4-benzyl-2-oxo-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-6-yl] acetate
PubChem CID101040078
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name[(3aS,6S,7R,7aR)-4-benzyl-2-oxo-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-6-yl] acetate
SMILESCC(=O)O[C@H]1CN(Cc2ccccc2)[C@H]2CC(=O)O[C@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C23H25NO5/c1-16(25)28-20-14-24(13-17-8-4-2-5-9-17)19-12-21(26)29-22(19)23(20)27-15-18-10-6-3-7-11-18/h2-11,19-20,22-23H,12-15H2,1H3/t19-,20-,22+,23+/m0/s1
InChIKeyOMOGMCNEOXNYRU-JFJDKTSWSA-N
XLogP2.70
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aS,6S,7R,7aR)-4-benzyl-2-oxo-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-6-yl] acetate with MolForge

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Related Compounds

dimethyl (3R,4S,7S,8R,8aS)-1-oxo-3,4-diphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
CID 10431628
(3aR,4R,5S,7R)-5,7-dimethyl-4-phenylmethoxy-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one
CID 12033959
methyl (2R,3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxybutanoate
CID 101412913
[(2R,5R)-5-acetyloxy-1-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate
CID 135023769
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
diethyl (3R,4S,5S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-1,2-oxazolidine-4,5-dicarboxylate
CID 10623798
diethyl (3S,4R,5R)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-1,2-oxazolidine-4,5-dicarboxylate
CID 11798162
[(2R,3R,4R,5S,6R)-5-acetyloxy-1-benzyl-6-ethenyl-4-phenylmethoxy-2-(phenylmethoxymethyl)piperidin-3-yl] acetate
CID 11168745
[(3aR,4R,7S,7aR)-7-benzoyloxy-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]methyl benzoate
CID 15310162
(3R,3aS,6aR)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
CID 21629041
(3S,3aS,6aR)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
CID 21629048
[(2R,3S,4R,5R,6R)-5-acetyloxy-1-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate
CID 101082886

Frequently Asked Questions

What is the IUPAC name of [(3aS,6S,7R,7aR)-4-benzyl-2-oxo-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-6-yl] acetate?
The IUPAC name of [(3aS,6S,7R,7aR)-4-benzyl-2-oxo-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-6-yl] acetate (CID 101040078) is [(3aS,6S,7R,7aR)-4-benzyl-2-oxo-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-6-yl] acetate.
What is the SMILES notation for [(3aS,6S,7R,7aR)-4-benzyl-2-oxo-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-6-yl] acetate?
The canonical SMILES for [(3aS,6S,7R,7aR)-4-benzyl-2-oxo-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-6-yl] acetate is CC(=O)O[C@H]1CN(Cc2ccccc2)[C@H]2CC(=O)O[C@H]2[C@@H]1OCc1ccccc1.
What is the InChIKey of [(3aS,6S,7R,7aR)-4-benzyl-2-oxo-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-6-yl] acetate?
The InChIKey is OMOGMCNEOXNYRU-JFJDKTSWSA-N. The full InChI is InChI=1S/C23H25NO5/c1-16(25)28-20-14-24(13-17-8-4-2-5-9-17)19-12-21(26)29-22(19)23(20)27-15-18-10-6-3-7-11-18/h2-11,19-20,22-23H,12-15H2,1H3/t19-,20-,22+,23+/m0/s1.
What are the key properties of [(3aS,6S,7R,7aR)-4-benzyl-2-oxo-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-6-yl] acetate?
[(3aS,6S,7R,7aR)-4-benzyl-2-oxo-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-6-yl] acetate has a molecular weight of 395.46 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6S,7R,7aR)-4-benzyl-2-oxo-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-6-yl] acetate is sourced from PubChem (CID 101040078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).