1-[(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 85134277

IUPAC1-[(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=C1CCC(O)C2(C)CCC3C(CN4CCCC4C(=O)O)C(=O)OC3C12
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)
InChIKeyKTROAXMUYHQRSZ-UHFFFAOYSA-N
MW363.45 g/mol
LogP1.82
Rot. Bonds3

About 1-[(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

1-[(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 85134277) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is 1-[(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 Name1-[(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 CID85134277
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name1-[(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=C1CCC(O)C2(C)CCC3C(CN4CCCC4C(=O)O)C(=O)OC3C12
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)
InChIKeyKTROAXMUYHQRSZ-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(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 1-[(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 85134277) is 1-[(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 1-[(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 1-[(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=C1CCC(O)C2(C)CCC3C(CN4CCCC4C(=O)O)C(=O)OC3C12.
What is the InChIKey of 1-[(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-UHFFFAOYSA-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).
What are the key properties of 1-[(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?
1-[(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 1-[(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 85134277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).