[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,7R,8S)-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate

C22H28O4 — CID 15351549

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,7R,8S)-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@]12C(=O)C=CC(=O)[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C22H28O4/c1-12(2)16-7-4-13(3)10-18(16)26-21(25)22-15-6-5-14(11-15)20(22)17(23)8-9-19(22)24/h5-6,8-9,12-16,18,20H,4,7,10-11H2,1-3H3/t13-,14-,15+,16+,18-,20+,22+/m1/s1
InChIKeyWQSAQWUEMJTWRB-WOGMDZAZSA-N
MW356.46 g/mol
LogP3.51
Rot. Bonds3

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,7R,8S)-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,7R,8S)-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate (PubChem CID 15351549) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,7R,8S)-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,7R,8S)-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate
PubChem CID15351549
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,7R,8S)-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@]12C(=O)C=CC(=O)[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C22H28O4/c1-12(2)16-7-4-13(3)10-18(16)26-21(25)22-15-6-5-14(11-15)20(22)17(23)8-9-19(22)24/h5-6,8-9,12-16,18,20H,4,7,10-11H2,1-3H3/t13-,14-,15+,16+,18-,20+,22+/m1/s1
InChIKeyWQSAQWUEMJTWRB-WOGMDZAZSA-N
XLogP3.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,7R,8S)-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate with MolForge

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Related Compounds

4a-O-methyl 1-O-(5-methyl-2-propan-2-ylcyclohexyl) (1R,4S,4aR,8aR)-4-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-1,4a-dicarboxylate
CID 11761521
dimethyl (1S,2S,3R,4R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 101079218
bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102075959
3-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S,3R)-2,4-dimethyl-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 11887104
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S,3R,4S)-2-(4-methylpent-3-enyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11295674
(5-methyl-2-propan-2-ylcyclohexyl) (6S)-4-methoxy-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 57089541
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4S)-cyclohex-2-ene-1,4-dicarboxylate
CID 11868434
(5-methyl-2-propan-2-ylcyclohexyl) 1-amino-4-methylcyclohexane-1-carboxylate
CID 63540758
(1S,2S,3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 100981332
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate
CID 15528515
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,7R,8S)-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,7R,8S)-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate (CID 15351549) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,7R,8S)-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,7R,8S)-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,7R,8S)-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@]12C(=O)C=CC(=O)[C@@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,7R,8S)-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate?
The InChIKey is WQSAQWUEMJTWRB-WOGMDZAZSA-N. The full InChI is InChI=1S/C22H28O4/c1-12(2)16-7-4-13(3)10-18(16)26-21(25)22-15-6-5-14(11-15)20(22)17(23)8-9-19(22)24/h5-6,8-9,12-16,18,20H,4,7,10-11H2,1-3H3/t13-,14-,15+,16+,18-,20+,22+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,7R,8S)-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,7R,8S)-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate has a molecular weight of 356.46 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,7R,8S)-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate is sourced from PubChem (CID 15351549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).