(2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-acetyloxy-5a,9-dimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid

C22H31NO6 — CID 10363911

IUPAC(2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-acetyloxy-5a,9-dimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)O[C@@H]1CC=C(C)[C@@H]2[C@H]3OC(=O)[C@@H](CN4CCC[C@H]4C(=O)O)[C@@H]3CC[C@]21C
InChIInChI=1S/C22H31NO6/c1-12-6-7-17(28-13(2)24)22(3)9-8-14-15(21(27)29-19(14)18(12)22)11-23-10-4-5-16(23)20(25)26/h6,14-19H,4-5,7-11H2,1-3H3,(H,25,26)/t14-,15-,16-,17+,18+,19-,22-/m0/s1
InChIKeyRAJODVQQTXLKGY-LAYJICMVSA-N
MW405.49 g/mol
LogP2.39
Rot. Bonds4

About (2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-acetyloxy-5a,9-dimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-acetyloxy-5a,9-dimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 10363911) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is (2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-acetyloxy-5a,9-dimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-acetyloxy-5a,9-dimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID10363911
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name(2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-acetyloxy-5a,9-dimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)O[C@@H]1CC=C(C)[C@@H]2[C@H]3OC(=O)[C@@H](CN4CCC[C@H]4C(=O)O)[C@@H]3CC[C@]21C
InChIInChI=1S/C22H31NO6/c1-12-6-7-17(28-13(2)24)22(3)9-8-14-15(21(27)29-19(14)18(12)22)11-23-10-4-5-16(23)20(25)26/h6,14-19H,4-5,7-11H2,1-3H3,(H,25,26)/t14-,15-,16-,17+,18+,19-,22-/m0/s1
InChIKeyRAJODVQQTXLKGY-LAYJICMVSA-N
XLogP2.39
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-acetyloxy-5a,9-dimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-acetyloxy-5a,9-dimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-acetyloxy-5a,9-dimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid (CID 10363911) is (2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-acetyloxy-5a,9-dimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-acetyloxy-5a,9-dimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-acetyloxy-5a,9-dimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid is CC(=O)O[C@@H]1CC=C(C)[C@@H]2[C@H]3OC(=O)[C@@H](CN4CCC[C@H]4C(=O)O)[C@@H]3CC[C@]21C.
What is the InChIKey of (2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-acetyloxy-5a,9-dimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RAJODVQQTXLKGY-LAYJICMVSA-N. The full InChI is InChI=1S/C22H31NO6/c1-12-6-7-17(28-13(2)24)22(3)9-8-14-15(21(27)29-19(14)18(12)22)11-23-10-4-5-16(23)20(25)26/h6,14-19H,4-5,7-11H2,1-3H3,(H,25,26)/t14-,15-,16-,17+,18+,19-,22-/m0/s1.
What are the key properties of (2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-acetyloxy-5a,9-dimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-acetyloxy-5a,9-dimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 405.49 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-acetyloxy-5a,9-dimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10363911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).