(3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid;acetic acid

C13H21NO6 — CID 157486241

IUPAC(3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid;acetic acid
SMILESCC(=O)O.CC(=O)O[C@@H]1CCC[C@H]2[C@@H]1CCN2C(=O)O
InChIInChI=1S/C11H17NO4.C2H4O2/c1-7(13)16-10-4-2-3-9-8(10)5-6-12(9)11(14)15;1-2(3)4/h8-10H,2-6H2,1H3,(H,14,15);1H3,(H,3,4)/t8-,9-,10+;/m0./s1
InChIKeyHBMYHHAOPHPSAF-OAINAWNSSA-N
MW287.31 g/mol
LogP1.56
Rot. Bonds1

About (3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid;acetic acid

(3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid;acetic acid (PubChem CID 157486241) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is (3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid;acetic acid.

Molecular Properties

Compound Name(3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid;acetic acid
PubChem CID157486241
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name(3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid;acetic acid
SMILESCC(=O)O.CC(=O)O[C@@H]1CCC[C@H]2[C@@H]1CCN2C(=O)O
InChIInChI=1S/C11H17NO4.C2H4O2/c1-7(13)16-10-4-2-3-9-8(10)5-6-12(9)11(14)15;1-2(3)4/h8-10H,2-6H2,1H3,(H,14,15);1H3,(H,3,4)/t8-,9-,10+;/m0./s1
InChIKeyHBMYHHAOPHPSAF-OAINAWNSSA-N
XLogP1.56
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid;acetic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3aS,4R,7aR)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 99936576
[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate
CID 66824801
(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid
CID 70398798
[(1S,2S)-2-methylcyclopentyl] acetate
CID 22212873
[(1R,5R)-5-(2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate
CID 20593567
(4aS,7aS)-1-acetyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid
CID 167740733
[(1R,2R)-2-methylcyclohexyl] acetate
CID 12705473
[(1R)-2-methoxycyclohexyl] acetate
CID 54050527
[(4S,4aS,8aR)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] benzoate
CID 5338357
acetic acid;[(2S,3S)-2-bromooxan-3-yl] acetate
CID 170946970
[(1R,2R)-2-propan-2-ylcyclopentyl] acetate
CID 158589886
[(1R,4aR,8aR)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate
CID 101254785

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid;acetic acid?
The IUPAC name of (3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid;acetic acid (CID 157486241) is (3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid;acetic acid.
What is the SMILES notation for (3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid;acetic acid?
The canonical SMILES for (3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid;acetic acid is CC(=O)O.CC(=O)O[C@@H]1CCC[C@H]2[C@@H]1CCN2C(=O)O.
What is the InChIKey of (3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid;acetic acid?
The InChIKey is HBMYHHAOPHPSAF-OAINAWNSSA-N. The full InChI is InChI=1S/C11H17NO4.C2H4O2/c1-7(13)16-10-4-2-3-9-8(10)5-6-12(9)11(14)15;1-2(3)4/h8-10H,2-6H2,1H3,(H,14,15);1H3,(H,3,4)/t8-,9-,10+;/m0./s1.
What are the key properties of (3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid;acetic acid?
(3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid;acetic acid has a molecular weight of 287.31 g/mol, XLogP of 1.56, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid;acetic acid is sourced from PubChem (CID 157486241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).