(2R)-2-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate

C17H25O3- — CID 50936616

IUPAC(2R)-2-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate
SMILESCCCC[C@H](/C=C1/C(=O)[C@@]2(C)CC[C@@H]1C2(C)C)C(=O)[O-]
InChIInChI=1S/C17H26O3/c1-5-6-7-11(15(19)20)10-12-13-8-9-17(4,14(12)18)16(13,2)3/h10-11,13H,5-9H2,1-4H3,(H,19,20)/p-1/b12-10+/t11-,13+,17-/m1/s1
InChIKeyRRUIXALRRZOOAM-NBGCJWESSA-M
MW277.38 g/mol
LogP2.49
Rot. Bonds5

About (2R)-2-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate

(2R)-2-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate (PubChem CID 50936616) has the molecular formula C17H25O3- and a molecular weight of 277.38 g/mol. Its IUPAC name is (2R)-2-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate.

Molecular Properties

Compound Name(2R)-2-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate
PubChem CID50936616
Molecular FormulaC17H25O3-
Molecular Weight277.38 g/mol
Exact Mass277.18
IUPAC Name(2R)-2-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate
SMILESCCCC[C@H](/C=C1/C(=O)[C@@]2(C)CC[C@@H]1C2(C)C)C(=O)[O-]
InChIInChI=1S/C17H26O3/c1-5-6-7-11(15(19)20)10-12-13-8-9-17(4,14(12)18)16(13,2)3/h10-11,13H,5-9H2,1-4H3,(H,19,20)/p-1/b12-10+/t11-,13+,17-/m1/s1
InChIKeyRRUIXALRRZOOAM-NBGCJWESSA-M
XLogP2.49
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.38
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate 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

(2S)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoic acid
CID 124768687
ethyl (2R)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate
CID 124768022
(2S)-4-methyl-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate
CID 23310143
ethyl (2R)-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate
CID 23310126
(2R)-2-[(E)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanoic acid
CID 124527946
ethyl (2S)-4-methyl-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate
CID 124768036
(2S)-2-[(Z)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanedioic acid
CID 124767775
(2R)-4-methyl-2-[(E)-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoic acid
CID 7159042
ethyl (2R,3E)-2-benzyl-3-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate
CID 124527942
(1R,3Z,4R)-3-butylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98103201
(1R,3E,4S)-1,7,7-trimethyl-3-propylidenebicyclo[2.2.1]heptan-2-one
CID 7159050
(1S,3E,4S)-3-(hydroxymethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98129061

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate?
The IUPAC name of (2R)-2-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate (CID 50936616) is (2R)-2-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate.
What is the SMILES notation for (2R)-2-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate?
The canonical SMILES for (2R)-2-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate is CCCC[C@H](/C=C1/C(=O)[C@@]2(C)CC[C@@H]1C2(C)C)C(=O)[O-].
What is the InChIKey of (2R)-2-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate?
The InChIKey is RRUIXALRRZOOAM-NBGCJWESSA-M. The full InChI is InChI=1S/C17H26O3/c1-5-6-7-11(15(19)20)10-12-13-8-9-17(4,14(12)18)16(13,2)3/h10-11,13H,5-9H2,1-4H3,(H,19,20)/p-1/b12-10+/t11-,13+,17-/m1/s1.
What are the key properties of (2R)-2-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate?
(2R)-2-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate has a molecular weight of 277.38 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate is sourced from PubChem (CID 50936616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).