methyl 2-[(1R,5R,8aR)-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate

C23H31NO5 — CID 10905482

IUPACmethyl 2-[(1R,5R,8aR)-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate
SMILESCCCCC[C@H](OCc1ccccc1)[C@@H]1OC(=O)N2[C@@H](CC(=O)OC)CC=C[C@H]12
InChIInChI=1S/C23H31NO5/c1-3-4-6-14-20(28-16-17-10-7-5-8-11-17)22-19-13-9-12-18(15-21(25)27-2)24(19)23(26)29-22/h5,7-11,13,18-20,22H,3-4,6,12,14-16H2,1-2H3/t18-,19-,20+,22-/m1/s1
InChIKeyLIDDPKKEUMGBDV-XWSHUIEDSA-N
MW401.50 g/mol
LogP4.23
Rot. Bonds10

About methyl 2-[(1R,5R,8aR)-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate

methyl 2-[(1R,5R,8aR)-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate (PubChem CID 10905482) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is methyl 2-[(1R,5R,8aR)-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,5R,8aR)-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate
PubChem CID10905482
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Namemethyl 2-[(1R,5R,8aR)-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate
SMILESCCCCC[C@H](OCc1ccccc1)[C@@H]1OC(=O)N2[C@@H](CC(=O)OC)CC=C[C@H]12
InChIInChI=1S/C23H31NO5/c1-3-4-6-14-20(28-16-17-10-7-5-8-11-17)22-19-13-9-12-18(15-21(25)27-2)24(19)23(26)29-22/h5,7-11,13,18-20,22H,3-4,6,12,14-16H2,1-2H3/t18-,19-,20+,22-/m1/s1
InChIKeyLIDDPKKEUMGBDV-XWSHUIEDSA-N
XLogP4.23
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,5R,8aR)-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,5R,8aR)-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate?
The IUPAC name of methyl 2-[(1R,5R,8aR)-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate (CID 10905482) is methyl 2-[(1R,5R,8aR)-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,5R,8aR)-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate?
The canonical SMILES for methyl 2-[(1R,5R,8aR)-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-1,5,6,8a-tetrahydro-[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)CC=C[C@H]12.
What is the InChIKey of methyl 2-[(1R,5R,8aR)-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate?
The InChIKey is LIDDPKKEUMGBDV-XWSHUIEDSA-N. The full InChI is InChI=1S/C23H31NO5/c1-3-4-6-14-20(28-16-17-10-7-5-8-11-17)22-19-13-9-12-18(15-21(25)27-2)24(19)23(26)29-22/h5,7-11,13,18-20,22H,3-4,6,12,14-16H2,1-2H3/t18-,19-,20+,22-/m1/s1.
What are the key properties of methyl 2-[(1R,5R,8aR)-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate?
methyl 2-[(1R,5R,8aR)-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate has a molecular weight of 401.50 g/mol, XLogP of 4.23, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,5R,8aR)-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate is sourced from PubChem (CID 10905482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).