[(6R,7R,8R,8aR)-3-oxo-6,8-bis(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate

C23H25NO6 — CID 10787766

IUPAC[(6R,7R,8R,8aR)-3-oxo-6,8-bis(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@H]2COC(=O)N2C[C@H]1OCc1ccccc1
InChIInChI=1S/C23H25NO6/c1-16(25)30-22-20(27-13-17-8-4-2-5-9-17)12-24-19(15-29-23(24)26)21(22)28-14-18-10-6-3-7-11-18/h2-11,19-22H,12-15H2,1H3/t19-,20-,21-,22-/m1/s1
InChIKeyNRHDHHYZSBXMFK-GXRSIYKFSA-N
MW411.45 g/mol
LogP2.92
Rot. Bonds7

About [(6R,7R,8R,8aR)-3-oxo-6,8-bis(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate

[(6R,7R,8R,8aR)-3-oxo-6,8-bis(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate (PubChem CID 10787766) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is [(6R,7R,8R,8aR)-3-oxo-6,8-bis(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate.

Molecular Properties

Compound Name[(6R,7R,8R,8aR)-3-oxo-6,8-bis(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate
PubChem CID10787766
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name[(6R,7R,8R,8aR)-3-oxo-6,8-bis(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@H]2COC(=O)N2C[C@H]1OCc1ccccc1
InChIInChI=1S/C23H25NO6/c1-16(25)30-22-20(27-13-17-8-4-2-5-9-17)12-24-19(15-29-23(24)26)21(22)28-14-18-10-6-3-7-11-18/h2-11,19-22H,12-15H2,1H3/t19-,20-,21-,22-/m1/s1
InChIKeyNRHDHHYZSBXMFK-GXRSIYKFSA-N
XLogP2.92
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(6R,7R,8R,8aR)-3-oxo-6,8-bis(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6R,7R,8R,8aR)-3-oxo-6,8-bis(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate?
The IUPAC name of [(6R,7R,8R,8aR)-3-oxo-6,8-bis(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate (CID 10787766) is [(6R,7R,8R,8aR)-3-oxo-6,8-bis(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate.
What is the SMILES notation for [(6R,7R,8R,8aR)-3-oxo-6,8-bis(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate?
The canonical SMILES for [(6R,7R,8R,8aR)-3-oxo-6,8-bis(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate is CC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@H]2COC(=O)N2C[C@H]1OCc1ccccc1.
What is the InChIKey of [(6R,7R,8R,8aR)-3-oxo-6,8-bis(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate?
The InChIKey is NRHDHHYZSBXMFK-GXRSIYKFSA-N. The full InChI is InChI=1S/C23H25NO6/c1-16(25)30-22-20(27-13-17-8-4-2-5-9-17)12-24-19(15-29-23(24)26)21(22)28-14-18-10-6-3-7-11-18/h2-11,19-22H,12-15H2,1H3/t19-,20-,21-,22-/m1/s1.
What are the key properties of [(6R,7R,8R,8aR)-3-oxo-6,8-bis(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate?
[(6R,7R,8R,8aR)-3-oxo-6,8-bis(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate has a molecular weight of 411.45 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7R,8R,8aR)-3-oxo-6,8-bis(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate is sourced from PubChem (CID 10787766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).