(3R,5R,6S,7R,8S,8aR)-3-phenyl-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile

C35H34N2O4 — CID 11497621

IUPAC(3R,5R,6S,7R,8S,8aR)-3-phenyl-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile
SMILESN#C[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]2OC[C@@H](c3ccccc3)N12
InChIInChI=1S/C35H34N2O4/c36-21-30-32(38-22-26-13-5-1-6-14-26)33(39-23-27-15-7-2-8-16-27)34(40-24-28-17-9-3-10-18-28)35-37(30)31(25-41-35)29-19-11-4-12-20-29/h1-20,30-35H,22-25H2/t30-,31+,32+,33-,34+,35-/m1/s1
InChIKeyNGXPAJGCQHDTTC-ZCNIMSFQSA-N
MW546.67 g/mol
LogP6.05
Rot. Bonds10

About (3R,5R,6S,7R,8S,8aR)-3-phenyl-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile

(3R,5R,6S,7R,8S,8aR)-3-phenyl-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile (PubChem CID 11497621) has the molecular formula C35H34N2O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is (3R,5R,6S,7R,8S,8aR)-3-phenyl-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile.

Molecular Properties

Compound Name(3R,5R,6S,7R,8S,8aR)-3-phenyl-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile
PubChem CID11497621
Molecular FormulaC35H34N2O4
Molecular Weight546.67 g/mol
Exact Mass546.25
IUPAC Name(3R,5R,6S,7R,8S,8aR)-3-phenyl-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile
SMILESN#C[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]2OC[C@@H](c3ccccc3)N12
InChIInChI=1S/C35H34N2O4/c36-21-30-32(38-22-26-13-5-1-6-14-26)33(39-23-27-15-7-2-8-16-27)34(40-24-28-17-9-3-10-18-28)35-37(30)31(25-41-35)29-19-11-4-12-20-29/h1-20,30-35H,22-25H2/t30-,31+,32+,33-,34+,35-/m1/s1
InChIKeyNGXPAJGCQHDTTC-ZCNIMSFQSA-N
XLogP6.05
TPSA63.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R,5R,6S,7R,8S,8aR)-3-phenyl-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile with MolForge

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Related Compounds

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CID 11089463
(5R,6S,7R,7aS)-3-oxo-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-5-carbonitrile
CID 56927013
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CID 12002844
(3R,4S,5S)-5-[12-[(2S,3S,4R)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]dodeca-1,3,5,7,9,11-hexaynyl]-4-phenylmethoxyoxolan-3-ol
CID 56600059
(2R,3S,4S,5S)-5-ethyl-1-hydroxy-4-methyl-3-phenylmethoxypyrrolidine-2-carbonitrile
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(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
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(3R,4S,5S)-5-(4-bromobuta-1,3-diynyl)-4-phenylmethoxyoxolan-3-ol
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Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S,7R,8S,8aR)-3-phenyl-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile?
The IUPAC name of (3R,5R,6S,7R,8S,8aR)-3-phenyl-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile (CID 11497621) is (3R,5R,6S,7R,8S,8aR)-3-phenyl-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile.
What is the SMILES notation for (3R,5R,6S,7R,8S,8aR)-3-phenyl-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile?
The canonical SMILES for (3R,5R,6S,7R,8S,8aR)-3-phenyl-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile is N#C[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]2OC[C@@H](c3ccccc3)N12.
What is the InChIKey of (3R,5R,6S,7R,8S,8aR)-3-phenyl-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile?
The InChIKey is NGXPAJGCQHDTTC-ZCNIMSFQSA-N. The full InChI is InChI=1S/C35H34N2O4/c36-21-30-32(38-22-26-13-5-1-6-14-26)33(39-23-27-15-7-2-8-16-27)34(40-24-28-17-9-3-10-18-28)35-37(30)31(25-41-35)29-19-11-4-12-20-29/h1-20,30-35H,22-25H2/t30-,31+,32+,33-,34+,35-/m1/s1.
What are the key properties of (3R,5R,6S,7R,8S,8aR)-3-phenyl-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile?
(3R,5R,6S,7R,8S,8aR)-3-phenyl-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile has a molecular weight of 546.67 g/mol, XLogP of 6.05, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6S,7R,8S,8aR)-3-phenyl-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile is sourced from PubChem (CID 11497621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).