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

C13H19NO5 — CID 23243314

IUPAC(2S,3aS,6R,7aS)-1-acetyl-6-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(=O)O[C@@H]1CC[C@H]2C[C@@H](C(=O)O)N(C(C)=O)[C@H]2C1
InChIInChI=1S/C13H19NO5/c1-7(15)14-11-6-10(19-8(2)16)4-3-9(11)5-12(14)13(17)18/h9-12H,3-6H2,1-2H3,(H,17,18)/t9-,10+,11-,12-/m0/s1
InChIKeyAWKBDDLVZOECSK-USZNOCQGSA-N
MW269.30 g/mol
LogP0.79
Rot. Bonds2

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

(2S,3aS,6R,7aS)-1-acetyl-6-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 23243314) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is (2S,3aS,6R,7aS)-1-acetyl-6-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,6R,7aS)-1-acetyl-6-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID23243314
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name(2S,3aS,6R,7aS)-1-acetyl-6-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(=O)O[C@@H]1CC[C@H]2C[C@@H](C(=O)O)N(C(C)=O)[C@H]2C1
InChIInChI=1S/C13H19NO5/c1-7(15)14-11-6-10(19-8(2)16)4-3-9(11)5-12(14)13(17)18/h9-12H,3-6H2,1-2H3,(H,17,18)/t9-,10+,11-,12-/m0/s1
InChIKeyAWKBDDLVZOECSK-USZNOCQGSA-N
XLogP0.79
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6R,7aS)-1-acetyl-6-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,6R,7aS)-1-acetyl-6-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 23243314) is (2S,3aS,6R,7aS)-1-acetyl-6-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,6R,7aS)-1-acetyl-6-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,6R,7aS)-1-acetyl-6-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(=O)O[C@@H]1CC[C@H]2C[C@@H](C(=O)O)N(C(C)=O)[C@H]2C1.
What is the InChIKey of (2S,3aS,6R,7aS)-1-acetyl-6-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is AWKBDDLVZOECSK-USZNOCQGSA-N. The full InChI is InChI=1S/C13H19NO5/c1-7(15)14-11-6-10(19-8(2)16)4-3-9(11)5-12(14)13(17)18/h9-12H,3-6H2,1-2H3,(H,17,18)/t9-,10+,11-,12-/m0/s1.
What are the key properties of (2S,3aS,6R,7aS)-1-acetyl-6-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,6R,7aS)-1-acetyl-6-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 269.30 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6R,7aS)-1-acetyl-6-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 23243314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).