(1R,2S,3S)-3-[(1R,2S,5S)-1-formyl-6-methylidene-3-oxo-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1,2-dicarboxylic acid

C20H26O6 — CID 163090633

IUPAC(1R,2S,3S)-3-[(1R,2S,5S)-1-formyl-6-methylidene-3-oxo-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1,2-dicarboxylic acid
SMILESC=C1C[C@]2(C=O)C[C@H]1CC(=O)[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1C(=O)O
InChIInChI=1S/C20H26O6/c1-11-8-20(10-21)9-12(11)7-13(22)14(20)18(2)5-4-6-19(3,17(25)26)15(18)16(23)24/h10,12,14-15H,1,4-9H2,2-3H3,(H,23,24)(H,25,26)/t12-,14+,15+,18+,19-,20-/m1/s1
InChIKeyUICRIZKNKXCEMT-JBNFOXMESA-N
MW362.42 g/mol
LogP2.71
Rot. Bonds4

About (1R,2S,3S)-3-[(1R,2S,5S)-1-formyl-6-methylidene-3-oxo-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1,2-dicarboxylic acid

(1R,2S,3S)-3-[(1R,2S,5S)-1-formyl-6-methylidene-3-oxo-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1,2-dicarboxylic acid (PubChem CID 163090633) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is (1R,2S,3S)-3-[(1R,2S,5S)-1-formyl-6-methylidene-3-oxo-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S)-3-[(1R,2S,5S)-1-formyl-6-methylidene-3-oxo-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1,2-dicarboxylic acid
PubChem CID163090633
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(1R,2S,3S)-3-[(1R,2S,5S)-1-formyl-6-methylidene-3-oxo-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1,2-dicarboxylic acid
SMILESC=C1C[C@]2(C=O)C[C@H]1CC(=O)[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1C(=O)O
InChIInChI=1S/C20H26O6/c1-11-8-20(10-21)9-12(11)7-13(22)14(20)18(2)5-4-6-19(3,17(25)26)15(18)16(23)24/h10,12,14-15H,1,4-9H2,2-3H3,(H,23,24)(H,25,26)/t12-,14+,15+,18+,19-,20-/m1/s1
InChIKeyUICRIZKNKXCEMT-JBNFOXMESA-N
XLogP2.71
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,3S)-3-[(1R,2S,5S)-1-formyl-6-methylidene-3-oxo-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1,2-dicarboxylic acid with MolForge

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Related Compounds

Methylmitrekaurenate
CID 44606073
(1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-8-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 156017321
(1R,4S,5R,9S,10S,13R)-5,9-dimethyl-14-methylidene-2-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 101719090
dimethyl (1R,2S,3S)-3-[(1R,2S,5R,7S)-7-fluoro-1-formyl-6-methylidene-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1,2-dicarboxylate
CID 162920300
(1R,2S,5S)-2-[(1S,2S,3R)-2-carboxy-3-methoxycarbonyl-1,3-dimethylcyclohexyl]-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid
CID 162926680
(1R,4R,5R,9S,10S,13R)-5,9-dimethyl-14-methylidene-2-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162945796
(1R,2S,3S)-3-[(1R,2S,5R)-1-formyl-6-methylidene-4-oxo-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1,2-dicarboxylic acid
CID 163040058
(1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidene-11-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
CID 163092447
(1R,2S,3S)-3-[(1R,2S,5R)-1-carboxy-6-methylidene-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1,2-dicarboxylic acid
CID 101731269
Dimethyl 3-(7-fluoro-1-formyl-6-methylidene-2-bicyclo[3.2.1]octanyl)-1,3-dimethylcyclohexane-1,2-dicarboxylate
CID 162920299
3-(1-Formyl-6-methylidene-4-oxo-2-bicyclo[3.2.1]octanyl)-1,3-dimethylcyclohexane-1,2-dicarboxylic acid
CID 163040057
3-(1-Formyl-6-methylidene-3-oxo-2-bicyclo[3.2.1]octanyl)-1,3-dimethylcyclohexane-1,2-dicarboxylic acid
CID 163090632

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-3-[(1R,2S,5S)-1-formyl-6-methylidene-3-oxo-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1,2-dicarboxylic acid?
The IUPAC name of (1R,2S,3S)-3-[(1R,2S,5S)-1-formyl-6-methylidene-3-oxo-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1,2-dicarboxylic acid (CID 163090633) is (1R,2S,3S)-3-[(1R,2S,5S)-1-formyl-6-methylidene-3-oxo-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for (1R,2S,3S)-3-[(1R,2S,5S)-1-formyl-6-methylidene-3-oxo-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for (1R,2S,3S)-3-[(1R,2S,5S)-1-formyl-6-methylidene-3-oxo-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1,2-dicarboxylic acid is C=C1C[C@]2(C=O)C[C@H]1CC(=O)[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1C(=O)O.
What is the InChIKey of (1R,2S,3S)-3-[(1R,2S,5S)-1-formyl-6-methylidene-3-oxo-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1,2-dicarboxylic acid?
The InChIKey is UICRIZKNKXCEMT-JBNFOXMESA-N. The full InChI is InChI=1S/C20H26O6/c1-11-8-20(10-21)9-12(11)7-13(22)14(20)18(2)5-4-6-19(3,17(25)26)15(18)16(23)24/h10,12,14-15H,1,4-9H2,2-3H3,(H,23,24)(H,25,26)/t12-,14+,15+,18+,19-,20-/m1/s1.
What are the key properties of (1R,2S,3S)-3-[(1R,2S,5S)-1-formyl-6-methylidene-3-oxo-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1,2-dicarboxylic acid?
(1R,2S,3S)-3-[(1R,2S,5S)-1-formyl-6-methylidene-3-oxo-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1,2-dicarboxylic acid has a molecular weight of 362.42 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-3-[(1R,2S,5S)-1-formyl-6-methylidene-3-oxo-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 163090633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).