2-[6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid

C21H30O5 — CID 75149873

IUPAC2-[6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
SMILESCC=C1C(=O)CC2C3CCC(CC(=O)O)C(C)(CC(=O)O)C3CCC12C
InChIInChI=1S/C21H30O5/c1-4-14-17(22)10-16-13-6-5-12(9-18(23)24)21(3,11-19(25)26)15(13)7-8-20(14,16)2/h4,12-13,15-16H,5-11H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyOYIPETGGBDETFA-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.92
Rot. Bonds4

About 2-[6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid

2-[6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid (PubChem CID 75149873) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-[6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
PubChem CID75149873
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name2-[6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
SMILESCC=C1C(=O)CC2C3CCC(CC(=O)O)C(C)(CC(=O)O)C3CCC12C
InChIInChI=1S/C21H30O5/c1-4-14-17(22)10-16-13-6-5-12(9-18(23)24)21(3,11-19(25)26)15(13)7-8-20(14,16)2/h4,12-13,15-16H,5-11H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyOYIPETGGBDETFA-UHFFFAOYSA-N
XLogP3.92
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3aR,5aS,6R,7R,9aS,9bR)-6-(carboxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
CID 7054938
(3S,4R,5R,8R,9S,10R,13S,14S,17Z)-17-ethylidene-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
CID 163016862
(3S,4R,5R,8R,9R,10R,13S,14R,17E)-17-ethylidene-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
CID 163016865
(3S,4R,5R,8R,9S,10R,13S,14R,17Z)-17-ethylidene-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
CID 163016863
2-[(3R,3aR,5aS,6S,9aR,9bS)-6-(carboxymethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
CID 22296627
2-[(3R,3aR,5aS,6S,7R,9aR,9bS)-6-(carboxymethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
CID 21155369
(3R,8R,9S,10S,13S,14S,17E)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
CID 134136838
(17Z)-17-ethylidene-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one
CID 70880847
methyl 2-[(3S,3aS,5aS,6S,7S,9aR,9bS)-3-ethyl-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-2-oxo-1,3,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate
CID 162853643
(3S,9S,13S,14S,17Z)-17-ethylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one
CID 145498725
(3S,8R,9S,10R,13S,14S,17Z)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one
CID 132508274
(7S,8R,9S,10R,13S,14S,17Z)-17-ethylidene-7-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione
CID 10496532

Frequently Asked Questions

What is the IUPAC name of 2-[6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid?
The IUPAC name of 2-[6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid (CID 75149873) is 2-[6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid.
What is the SMILES notation for 2-[6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid?
The canonical SMILES for 2-[6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid is CC=C1C(=O)CC2C3CCC(CC(=O)O)C(C)(CC(=O)O)C3CCC12C.
What is the InChIKey of 2-[6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid?
The InChIKey is OYIPETGGBDETFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O5/c1-4-14-17(22)10-16-13-6-5-12(9-18(23)24)21(3,11-19(25)26)15(13)7-8-20(14,16)2/h4,12-13,15-16H,5-11H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 2-[6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid?
2-[6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid has a molecular weight of 362.47 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid is sourced from PubChem (CID 75149873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).