(2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid

C20H29NO5 — CID 10406411

IUPAC(2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESC=C1CC[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@H]3CN3CCC[C@H]3C(=O)O)[C@@H]12
InChIInChI=1S/C20H29NO5/c1-11-5-6-15(22)20(2)8-7-12-13(19(25)26-17(12)16(11)20)10-21-9-3-4-14(21)18(23)24/h12-17,22H,1,3-10H2,2H3,(H,23,24)/t12-,13-,14-,15+,16+,17-,20-/m0/s1
InChIKeyKTROAXMUYHQRSZ-GZFXCQGHSA-N
MW363.45 g/mol
LogP1.82
Rot. Bonds3

About (2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 10406411) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is (2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID10406411
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name(2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESC=C1CC[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@H]3CN3CCC[C@H]3C(=O)O)[C@@H]12
InChIInChI=1S/C20H29NO5/c1-11-5-6-15(22)20(2)8-7-12-13(19(25)26-17(12)16(11)20)10-21-9-3-4-14(21)18(23)24/h12-17,22H,1,3-10H2,2H3,(H,23,24)/t12-,13-,14-,15+,16+,17-,20-/m0/s1
InChIKeyKTROAXMUYHQRSZ-GZFXCQGHSA-N
XLogP1.82
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[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-hydroxy-5a-methyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid (CID 10406411) is (2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[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-hydroxy-5a-methyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid is C=C1CC[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@H]3CN3CCC[C@H]3C(=O)O)[C@@H]12.
What is the InChIKey of (2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KTROAXMUYHQRSZ-GZFXCQGHSA-N. The full InChI is InChI=1S/C20H29NO5/c1-11-5-6-15(22)20(2)8-7-12-13(19(25)26-17(12)16(11)20)10-21-9-3-4-14(21)18(23)24/h12-17,22H,1,3-10H2,2H3,(H,23,24)/t12-,13-,14-,15+,16+,17-,20-/m0/s1.
What are the key properties of (2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 363.45 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10406411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).