methyl (1S,2R,7R,8R,8aS)-7-hydroxy-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate

C18H33NO5 — CID 101157646

IUPACmethyl (1S,2R,7R,8R,8aS)-7-hydroxy-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@H](OC(C)(C)C)[C@H](OC(C)(C)C)CN2CC[C@H]1O
InChIInChI=1S/C18H33NO5/c1-17(2,3)23-12-10-19-9-8-11(20)13(16(21)22-7)14(19)15(12)24-18(4,5)6/h11-15,20H,8-10H2,1-7H3/t11-,12-,13+,14+,15-/m1/s1
InChIKeyZJYLSJGCRZTCCP-NIFZNCRKSA-N
MW343.46 g/mol
LogP1.59
Rot. Bonds3

About methyl (1S,2R,7R,8R,8aS)-7-hydroxy-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate

methyl (1S,2R,7R,8R,8aS)-7-hydroxy-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate (PubChem CID 101157646) has the molecular formula C18H33NO5 and a molecular weight of 343.46 g/mol. Its IUPAC name is methyl (1S,2R,7R,8R,8aS)-7-hydroxy-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,7R,8R,8aS)-7-hydroxy-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate
PubChem CID101157646
Molecular FormulaC18H33NO5
Molecular Weight343.46 g/mol
Exact Mass343.24
IUPAC Namemethyl (1S,2R,7R,8R,8aS)-7-hydroxy-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@H](OC(C)(C)C)[C@H](OC(C)(C)C)CN2CC[C@H]1O
InChIInChI=1S/C18H33NO5/c1-17(2,3)23-12-10-19-9-8-11(20)13(16(21)22-7)14(19)15(12)24-18(4,5)6/h11-15,20H,8-10H2,1-7H3/t11-,12-,13+,14+,15-/m1/s1
InChIKeyZJYLSJGCRZTCCP-NIFZNCRKSA-N
XLogP1.59
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (1S,2R,7R,8R,8aS)-7-hydroxy-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(1R,3R,8aR)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxybutanoate
CID 134940617
methyl (1S,7S,8R,8aR)-7-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate
CID 10890981
(1S,8R,8aR)-1,8-dihydroxyspiro[3,5,6,7,8,8a-hexahydro-1H-indolizine-2,5'-oxolane]-2'-one
CID 59125277
methyl (1S,2S,7R,8R,8aS)-7-hydroxy-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate
CID 11348479
[(2S,4R,5R)-5-[(2S,3S,4S)-1-acetyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate
CID 23244703
[(2R,4R,5R)-5-[(2S,3S,4S)-1-acetyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate
CID 23244704
(1S,2R,7R,8R,8aS)-7-hydroxy-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylic acid
CID 101157647
[(2S,4R,5R)-5-[(2S,3S)-1-acetyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate
CID 101163986
[(2S,4S,5S)-5-[(2R,3S)-1-acetyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate
CID 101163987
[(2R,4S,5S)-5-[(2R,3S)-1-acetyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate
CID 101163988
(4S,7S,8S,9R,11S)-8,9-dihydroxy-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one
CID 101394619
ethyl 2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxybutanoate
CID 101447727

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,7R,8R,8aS)-7-hydroxy-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate?
The IUPAC name of methyl (1S,2R,7R,8R,8aS)-7-hydroxy-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate (CID 101157646) is methyl (1S,2R,7R,8R,8aS)-7-hydroxy-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate.
What is the SMILES notation for methyl (1S,2R,7R,8R,8aS)-7-hydroxy-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate?
The canonical SMILES for methyl (1S,2R,7R,8R,8aS)-7-hydroxy-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate is COC(=O)[C@@H]1[C@H]2[C@H](OC(C)(C)C)[C@H](OC(C)(C)C)CN2CC[C@H]1O.
What is the InChIKey of methyl (1S,2R,7R,8R,8aS)-7-hydroxy-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate?
The InChIKey is ZJYLSJGCRZTCCP-NIFZNCRKSA-N. The full InChI is InChI=1S/C18H33NO5/c1-17(2,3)23-12-10-19-9-8-11(20)13(16(21)22-7)14(19)15(12)24-18(4,5)6/h11-15,20H,8-10H2,1-7H3/t11-,12-,13+,14+,15-/m1/s1.
What are the key properties of methyl (1S,2R,7R,8R,8aS)-7-hydroxy-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate?
methyl (1S,2R,7R,8R,8aS)-7-hydroxy-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate has a molecular weight of 343.46 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,7R,8R,8aS)-7-hydroxy-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate is sourced from PubChem (CID 101157646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).