[(2S)-2-[(2S,3aR,5R,7R)-2-ethoxy-5-methyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propyl] benzoate

C24H35NO6 — CID 155930845

IUPAC[(2S)-2-[(2S,3aR,5R,7R)-2-ethoxy-5-methyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propyl] benzoate
SMILESCCO[C@@H]1C[C@H]2C[C@@H](C)C[C@H]([C@@H](COC(=O)c3ccccc3)CC3(C)OCCO3)N2O1
InChIInChI=1S/C24H35NO6/c1-4-27-22-14-20-12-17(2)13-21(25(20)31-22)19(15-24(3)29-10-11-30-24)16-28-23(26)18-8-6-5-7-9-18/h5-9,17,19-22H,4,10-16H2,1-3H3/t17-,19-,20-,21-,22+/m1/s1
InChIKeyXMJDNWOLODNYHS-FYKMYLNBSA-N
MW433.55 g/mol
LogP3.78
Rot. Bonds8

About [(2S)-2-[(2S,3aR,5R,7R)-2-ethoxy-5-methyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propyl] benzoate

[(2S)-2-[(2S,3aR,5R,7R)-2-ethoxy-5-methyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propyl] benzoate (PubChem CID 155930845) has the molecular formula C24H35NO6 and a molecular weight of 433.55 g/mol. Its IUPAC name is [(2S)-2-[(2S,3aR,5R,7R)-2-ethoxy-5-methyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propyl] benzoate.

Molecular Properties

Compound Name[(2S)-2-[(2S,3aR,5R,7R)-2-ethoxy-5-methyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propyl] benzoate
PubChem CID155930845
Molecular FormulaC24H35NO6
Molecular Weight433.55 g/mol
Exact Mass433.25
IUPAC Name[(2S)-2-[(2S,3aR,5R,7R)-2-ethoxy-5-methyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propyl] benzoate
SMILESCCO[C@@H]1C[C@H]2C[C@@H](C)C[C@H]([C@@H](COC(=O)c3ccccc3)CC3(C)OCCO3)N2O1
InChIInChI=1S/C24H35NO6/c1-4-27-22-14-20-12-17(2)13-21(25(20)31-22)19(15-24(3)29-10-11-30-24)16-28-23(26)18-8-6-5-7-9-18/h5-9,17,19-22H,4,10-16H2,1-3H3/t17-,19-,20-,21-,22+/m1/s1
InChIKeyXMJDNWOLODNYHS-FYKMYLNBSA-N
XLogP3.78
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2S)-2-[(2S,3aR,5R,7R)-2-ethoxy-5-methyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propyl] benzoate with MolForge

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Launch Full Analysis

Related Compounds

[2,2-Dimethyl-6-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 354457
[(1S,2S,6R,10R,12R)-10-butoxy-5,7,9-trioxa-8-azatricyclo[6.4.0.02,6]dodecan-12-yl] benzoate
CID 10642457
[(1S,2R,6S,10R,12R)-10-butoxy-5,7,9-trioxa-8-azatricyclo[6.4.0.02,6]dodecan-12-yl] benzoate
CID 10808698
methyl (2S,3S,3aR)-2-[2-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 102302174
CID 58982281
CID 58982281
CID 58982334
CID 58982334
(7,9-Diethyl-8-hydroxy-6,7,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl benzoate
CID 91125956
(7,7-Diethyl-8-hydroxy-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl benzoate
CID 91558020
[(1S,6S,7R,8R)-1,8-diacetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] benzoate
CID 138728228
[3-(Benzoyloxymethyl)-7,7-diethyl-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]oxidanium
CID 147033211
[4-(1,3-Dioxolan-2-yl)piperidin-1-yl] benzoate
CID 170040490
[(1S,2S,3S,6R,8R)-11-methyl-5-oxa-11-azatricyclo[6.2.1.02,6]undecan-3-yl] benzoate
CID 10541291

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2S,3aR,5R,7R)-2-ethoxy-5-methyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propyl] benzoate?
The IUPAC name of [(2S)-2-[(2S,3aR,5R,7R)-2-ethoxy-5-methyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propyl] benzoate (CID 155930845) is [(2S)-2-[(2S,3aR,5R,7R)-2-ethoxy-5-methyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propyl] benzoate.
What is the SMILES notation for [(2S)-2-[(2S,3aR,5R,7R)-2-ethoxy-5-methyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propyl] benzoate?
The canonical SMILES for [(2S)-2-[(2S,3aR,5R,7R)-2-ethoxy-5-methyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propyl] benzoate is CCO[C@@H]1C[C@H]2C[C@@H](C)C[C@H]([C@@H](COC(=O)c3ccccc3)CC3(C)OCCO3)N2O1.
What is the InChIKey of [(2S)-2-[(2S,3aR,5R,7R)-2-ethoxy-5-methyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propyl] benzoate?
The InChIKey is XMJDNWOLODNYHS-FYKMYLNBSA-N. The full InChI is InChI=1S/C24H35NO6/c1-4-27-22-14-20-12-17(2)13-21(25(20)31-22)19(15-24(3)29-10-11-30-24)16-28-23(26)18-8-6-5-7-9-18/h5-9,17,19-22H,4,10-16H2,1-3H3/t17-,19-,20-,21-,22+/m1/s1.
What are the key properties of [(2S)-2-[(2S,3aR,5R,7R)-2-ethoxy-5-methyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propyl] benzoate?
[(2S)-2-[(2S,3aR,5R,7R)-2-ethoxy-5-methyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propyl] benzoate has a molecular weight of 433.55 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2S,3aR,5R,7R)-2-ethoxy-5-methyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propyl] benzoate is sourced from PubChem (CID 155930845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).