(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

C17H31NO5 — CID 101157647

IUPAC(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
SMILESCC(C)(C)O[C@H]1[C@@H]2[C@@H](C(=O)O)[C@H](O)CCN2C[C@H]1OC(C)(C)C
InChIInChI=1S/C17H31NO5/c1-16(2,3)22-11-9-18-8-7-10(19)12(15(20)21)13(18)14(11)23-17(4,5)6/h10-14,19H,7-9H2,1-6H3,(H,20,21)/t10-,11-,12+,13+,14-/m1/s1
InChIKeyUHSCLSWHAYRRPW-PEBLQZBPSA-N
MW329.44 g/mol
LogP1.50
Rot. Bonds3

About (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

(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 (PubChem CID 101157647) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101157647
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Name(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
SMILESCC(C)(C)O[C@H]1[C@@H]2[C@@H](C(=O)O)[C@H](O)CCN2C[C@H]1OC(C)(C)C
InChIInChI=1S/C17H31NO5/c1-16(2,3)22-11-9-18-8-7-10(19)12(15(20)21)13(18)14(11)23-17(4,5)6/h10-14,19H,7-9H2,1-6H3,(H,20,21)/t10-,11-,12+,13+,14-/m1/s1
InChIKeyUHSCLSWHAYRRPW-PEBLQZBPSA-N
XLogP1.50
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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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
(1R,2S,3R,8S,8aS)-1,2-dihydroxy-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylic acid
CID 44193474
1,2-Dihydroxy-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylic acid
CID 58111757
(1S,8R,8aR)-1,8-dihydroxyspiro[3,5,6,7,8,8a-hexahydro-1H-indolizine-2,5'-oxolane]-2'-one
CID 59125277
methyl (2S,8aS)-5,7-dihydroxy-2-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate
CID 69718775
[(1S,6S,7S,8R)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 2-ethylbutanoate
CID 9965701
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
[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 2-ethylbutanoate
CID 11529366
[(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
(8aS)-1,2-dihydroxy-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylic acid
CID 44193475

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)O[C@H]1[C@@H]2[C@@H](C(=O)O)[C@H](O)CCN2C[C@H]1OC(C)(C)C.
What is the InChIKey of (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?
The InChIKey is UHSCLSWHAYRRPW-PEBLQZBPSA-N. The full InChI is InChI=1S/C17H31NO5/c1-16(2,3)22-11-9-18-8-7-10(19)12(15(20)21)13(18)14(11)23-17(4,5)6/h10-14,19H,7-9H2,1-6H3,(H,20,21)/t10-,11-,12+,13+,14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 329.44 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101157647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).