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

C14H16N2O4 — CID 10683845

IUPAC(3R,5R,6R,7S,8R,8aR)-6,7,8-trihydroxy-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile
SMILESN#C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2OC[C@@H](c3ccccc3)N12
InChIInChI=1S/C14H16N2O4/c15-6-9-11(17)12(18)13(19)14-16(9)10(7-20-14)8-4-2-1-3-5-8/h1-5,9-14,17-19H,7H2/t9-,10+,11-,12+,13-,14-/m1/s1
InChIKeyKZKYYQIKNYLFOD-QQOHENMQSA-N
MW276.29 g/mol
LogP-0.63
Rot. Bonds1

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

(3R,5R,6R,7S,8R,8aR)-6,7,8-trihydroxy-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile (PubChem CID 10683845) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is (3R,5R,6R,7S,8R,8aR)-6,7,8-trihydroxy-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile.

Molecular Properties

Compound Name(3R,5R,6R,7S,8R,8aR)-6,7,8-trihydroxy-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile
PubChem CID10683845
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name(3R,5R,6R,7S,8R,8aR)-6,7,8-trihydroxy-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile
SMILESN#C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2OC[C@@H](c3ccccc3)N12
InChIInChI=1S/C14H16N2O4/c15-6-9-11(17)12(18)13(19)14-16(9)10(7-20-14)8-4-2-1-3-5-8/h1-5,9-14,17-19H,7H2/t9-,10+,11-,12+,13-,14-/m1/s1
InChIKeyKZKYYQIKNYLFOD-QQOHENMQSA-N
XLogP-0.63
TPSA96.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(-)-2-Cyano-6-phenyloxazolopiperidine
CID 2724819
(3S,5R,8aS)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-oxazolo(3,2-a)pyridine-5-carbonitrile
CID 13819722
Hexahydro-3-phenyl-5H-oxazolo(3,2-a)pyridine-5-carbonitrile
CID 435740
2-N-Benzyl-2,6-dideoxy-2,6-imino-3,4-O-isopropylidene-D-allononitrile
CID 102360785
2-N-Benzyl-2,6-dideoxy-2,6-imino-3,4-O-isopropylidene-3-C-methyl-D-allononitrile
CID 102360791
(3R,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,5-dicarbonitrile
CID 10800865
(3S,8AS)-5-Cyano-3-phenylhexahydro-2H-oxazolo[3,2-A]pyridine
CID 71741613
(3R,5S)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile
CID 117064224
(3R,5S,8aR)-5-[(1R)-1-hydroxypropyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile
CID 134841345
(1R)-1-[(3R,5R,8aR)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-yl]propan-1-ol
CID 134841347
(5R,7R,8aS)-5-phenyl-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol
CID 135066609
3-[(3S,5S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-yl]propan-1-ol
CID 11012922

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6R,7S,8R,8aR)-6,7,8-trihydroxy-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile?
The IUPAC name of (3R,5R,6R,7S,8R,8aR)-6,7,8-trihydroxy-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile (CID 10683845) is (3R,5R,6R,7S,8R,8aR)-6,7,8-trihydroxy-3-phenyl-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,6R,7S,8R,8aR)-6,7,8-trihydroxy-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile?
The canonical SMILES for (3R,5R,6R,7S,8R,8aR)-6,7,8-trihydroxy-3-phenyl-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](O)[C@H](O)[C@@H](O)[C@H]2OC[C@@H](c3ccccc3)N12.
What is the InChIKey of (3R,5R,6R,7S,8R,8aR)-6,7,8-trihydroxy-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile?
The InChIKey is KZKYYQIKNYLFOD-QQOHENMQSA-N. The full InChI is InChI=1S/C14H16N2O4/c15-6-9-11(17)12(18)13(19)14-16(9)10(7-20-14)8-4-2-1-3-5-8/h1-5,9-14,17-19H,7H2/t9-,10+,11-,12+,13-,14-/m1/s1.
What are the key properties of (3R,5R,6R,7S,8R,8aR)-6,7,8-trihydroxy-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile?
(3R,5R,6R,7S,8R,8aR)-6,7,8-trihydroxy-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile has a molecular weight of 276.29 g/mol, XLogP of -0.63, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6R,7S,8R,8aR)-6,7,8-trihydroxy-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile is sourced from PubChem (CID 10683845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).