[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-ethenyl-5-[(E)-pent-3-enyl]-2,3-dihydrofuran-4-carboxylate

C22H34O3 — CID 134972875

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-ethenyl-5-[(E)-pent-3-enyl]-2,3-dihydrofuran-4-carboxylate
SMILESC=CC1CC(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)=C(CC/C=C/C)O1
InChIInChI=1S/C22H34O3/c1-6-8-9-10-20-19(14-17(7-2)24-20)22(23)25-21-13-16(5)11-12-18(21)15(3)4/h6-8,15-18,21H,2,9-14H2,1,3-5H3/b8-6+/t16-,17?,18+,21-/m1/s1
InChIKeyZORJBVVPHSADMZ-MOAMRIGKSA-N
MW346.51 g/mol
LogP5.58
Rot. Bonds7

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-ethenyl-5-[(E)-pent-3-enyl]-2,3-dihydrofuran-4-carboxylate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-ethenyl-5-[(E)-pent-3-enyl]-2,3-dihydrofuran-4-carboxylate (PubChem CID 134972875) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-ethenyl-5-[(E)-pent-3-enyl]-2,3-dihydrofuran-4-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-ethenyl-5-[(E)-pent-3-enyl]-2,3-dihydrofuran-4-carboxylate
PubChem CID134972875
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-ethenyl-5-[(E)-pent-3-enyl]-2,3-dihydrofuran-4-carboxylate
SMILESC=CC1CC(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)=C(CC/C=C/C)O1
InChIInChI=1S/C22H34O3/c1-6-8-9-10-20-19(14-17(7-2)24-20)22(23)25-21-13-16(5)11-12-18(21)15(3)4/h6-8,15-18,21H,2,9-14H2,1,3-5H3/b8-6+/t16-,17?,18+,21-/m1/s1
InChIKeyZORJBVVPHSADMZ-MOAMRIGKSA-N
XLogP5.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,3E,4S)-3-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 5468605
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3E)-3-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 5468606
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(Z)-hex-2-enoxy]-3-methylbut-2-enoate
CID 10544870
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyclopentylidene-2-[(E)-hex-2-enoxy]acetate
CID 10594845
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate
CID 10735628
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyclopentylidene-2-[(Z)-hex-2-enoxy]acetate
CID 10761170
2-Isopropyl-5-methylcyclohexyl 3-(2-((2-isopropyl-5-methylcyclohexyl)oxy)-2-oxoethylidene)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6477988
1,5-Dioxaspiro[5.5]undec-3-en-2-on, 3-(3-butenyl)-7-isopropyl-4,10-dimethyl-
CID 566426
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclohexene-1-carboxylate
CID 58743173
[(1R,2S,4R,5S)-4-acetyloxy-2-(4,6-dimethylhept-5-en-2-yl)-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate
CID 71187992
(5-Methyl-2-propan-2-ylcyclohexyl) cyclohexa-1,4-diene-1-carboxylate
CID 91511318
methyl 5-[(1S,2R,4R)-2-acetyloxy-4-methyl-6-(4-oxopentan-2-ylidene)cyclohexyl]-2-methyl-4-oxopent-2-enoate
CID 91524828

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-ethenyl-5-[(E)-pent-3-enyl]-2,3-dihydrofuran-4-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-ethenyl-5-[(E)-pent-3-enyl]-2,3-dihydrofuran-4-carboxylate (CID 134972875) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-ethenyl-5-[(E)-pent-3-enyl]-2,3-dihydrofuran-4-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-ethenyl-5-[(E)-pent-3-enyl]-2,3-dihydrofuran-4-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-ethenyl-5-[(E)-pent-3-enyl]-2,3-dihydrofuran-4-carboxylate is C=CC1CC(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)=C(CC/C=C/C)O1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-ethenyl-5-[(E)-pent-3-enyl]-2,3-dihydrofuran-4-carboxylate?
The InChIKey is ZORJBVVPHSADMZ-MOAMRIGKSA-N. The full InChI is InChI=1S/C22H34O3/c1-6-8-9-10-20-19(14-17(7-2)24-20)22(23)25-21-13-16(5)11-12-18(21)15(3)4/h6-8,15-18,21H,2,9-14H2,1,3-5H3/b8-6+/t16-,17?,18+,21-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-ethenyl-5-[(E)-pent-3-enyl]-2,3-dihydrofuran-4-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-ethenyl-5-[(E)-pent-3-enyl]-2,3-dihydrofuran-4-carboxylate has a molecular weight of 346.51 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-ethenyl-5-[(E)-pent-3-enyl]-2,3-dihydrofuran-4-carboxylate is sourced from PubChem (CID 134972875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).