(1R,6R,7S,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

C30H31NO5 — CID 134846139

IUPAC(1R,6R,7S,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESC=C[C@H]1OC(=O)N2CC(OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C12
InChIInChI=1S/C30H31NO5/c1-2-25-27-29(35-21-24-16-10-5-11-17-24)28(34-20-23-14-8-4-9-15-23)26(18-31(27)30(32)36-25)33-19-22-12-6-3-7-13-22/h2-17,25-29H,1,18-21H2/t25-,26?,27?,28+,29+/m1/s1
InChIKeyADNWNIKTHRDWHG-FEBWRTIQSA-N
MW485.58 g/mol
LogP5.13
Rot. Bonds10

About (1R,6R,7S,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

(1R,6R,7S,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 134846139) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is (1R,6R,7S,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(1R,6R,7S,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID134846139
Molecular FormulaC30H31NO5
Molecular Weight485.58 g/mol
Exact Mass485.22
IUPAC Name(1R,6R,7S,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESC=C[C@H]1OC(=O)N2CC(OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C12
InChIInChI=1S/C30H31NO5/c1-2-25-27-29(35-21-24-16-10-5-11-17-24)28(34-20-23-14-8-4-9-15-23)26(18-31(27)30(32)36-25)33-19-22-12-6-3-7-13-22/h2-17,25-29H,1,18-21H2/t25-,26?,27?,28+,29+/m1/s1
InChIKeyADNWNIKTHRDWHG-FEBWRTIQSA-N
XLogP5.13
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,6R,7S,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one with MolForge

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Related Compounds

Benzyl 3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate
CID 44560548
(5R,6S,7S,8R,8aR)-6-fluoro-5,8-dihydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 172446212
(5R,6R,7S,8R,8aR)-6-fluoro-5,8-dihydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 172462656
Carbonic acid, phenylmethyl 1,7,8-tris(acetyloxy)octahydro-6-indolizinyl ester, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 10895628
1,7,8-Indolizinetriol, octahydro-6-(phenylmethoxy)-, triacetate (ester), 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 11101549
8-Indolizinol, octahydro-1,6,7-tris(phenylmethoxy)-, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 97545952
Indolizine, octahydro-8-methoxy-1,6,7-tris(phenylmethoxy)-, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 97546065
(2R,3R,4R)-N-Benzyloxycarbonyl-4-benzyloxy-2-fluoromethyl-pyrrolidin-3-yl 2,3,6-tri-O-benzyl-4-O-(2,3,4-tri-O-benzyl-6-deoxy-beta-D-glucopyranosyl)-alpha-D-glucopyranoside
CID 86602936
benzyl (2R,3R,4S)-2-(fluoromethyl)-3-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxypyrrolidine-1-carboxylate
CID 87290340
benzyl 2-(fluoromethyl)-3-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxypyrrolidine-1-carboxylate
CID 140526809
benzyl (2S,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 10813139
(4S,6S,7S,8R,9R)-7,8-bis(phenylmethoxy)-5,11-dioxa-1-azatricyclo[7.3.0.04,6]dodecan-12-one
CID 11014743

Frequently Asked Questions

What is the IUPAC name of (1R,6R,7S,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (1R,6R,7S,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 134846139) is (1R,6R,7S,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (1R,6R,7S,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (1R,6R,7S,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is C=C[C@H]1OC(=O)N2CC(OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C12.
What is the InChIKey of (1R,6R,7S,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is ADNWNIKTHRDWHG-FEBWRTIQSA-N. The full InChI is InChI=1S/C30H31NO5/c1-2-25-27-29(35-21-24-16-10-5-11-17-24)28(34-20-23-14-8-4-9-15-23)26(18-31(27)30(32)36-25)33-19-22-12-6-3-7-13-22/h2-17,25-29H,1,18-21H2/t25-,26?,27?,28+,29+/m1/s1.
What are the key properties of (1R,6R,7S,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(1R,6R,7S,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 485.58 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7S,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 134846139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).