methyl (1R,2R)-2-(2,6-dimethoxy-4-pentylphenyl)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate

C22H32O4 — CID 166012036

IUPACmethyl (1R,2R)-2-(2,6-dimethoxy-4-pentylphenyl)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate
SMILES[2H]C([2H])([2H])C1=C[C@@H](c2c(OC)cc(CCCCC)cc2OC)[C@H](C(=O)OC)CC1
InChIInChI=1S/C22H32O4/c1-6-7-8-9-16-13-19(24-3)21(20(14-16)25-4)18-12-15(2)10-11-17(18)22(23)26-5/h12-14,17-18H,6-11H2,1-5H3/t17-,18-/m1/s1/i2D3
InChIKeyQSZXGCRYWVMGQJ-VYJABQBDSA-N
MW363.51 g/mol
LogP5.05
Rot. Bonds9

About methyl (1R,2R)-2-(2,6-dimethoxy-4-pentylphenyl)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate

methyl (1R,2R)-2-(2,6-dimethoxy-4-pentylphenyl)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate (PubChem CID 166012036) has the molecular formula C22H32O4 and a molecular weight of 363.51 g/mol. Its IUPAC name is methyl (1R,2R)-2-(2,6-dimethoxy-4-pentylphenyl)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R)-2-(2,6-dimethoxy-4-pentylphenyl)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate
PubChem CID166012036
Molecular FormulaC22H32O4
Molecular Weight363.51 g/mol
Exact Mass363.25
IUPAC Namemethyl (1R,2R)-2-(2,6-dimethoxy-4-pentylphenyl)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate
SMILES[2H]C([2H])([2H])C1=C[C@@H](c2c(OC)cc(CCCCC)cc2OC)[C@H](C(=O)OC)CC1
InChIInChI=1S/C22H32O4/c1-6-7-8-9-16-13-19(24-3)21(20(14-16)25-4)18-12-15(2)10-11-17(18)22(23)26-5/h12-14,17-18H,6-11H2,1-5H3/t17-,18-/m1/s1/i2D3
InChIKeyQSZXGCRYWVMGQJ-VYJABQBDSA-N
XLogP5.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.51
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,2R)-2-(2,6-dimethoxy-4-pentylphenyl)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-methoxy-3-methyl-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylbenzene
CID 156727307
[3-methoxycarbonyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] methyl carbonate
CID 74398908
[3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetylbenzoate
CID 177114646
[3-acetyloxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] acetate
CID 15139512
5-heptyl-2-[(1S,6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol
CID 156775256
[3-(2-hydroxyacetyl)oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-hydroxyacetate
CID 25177323
methyl (1R,2R)-2-(2,6-dimethoxyphenyl)-4-methylcyclohex-3-ene-1-carboxylate
CID 53376844
[3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetyl-1H-imidazole-5-carboxylate
CID 177114651
[3-carbamoyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate
CID 89204178
[3-acetyloxy-2-[3-methyl-6-(3-oxoprop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylphenyl] acetate
CID 14589390
[3-methoxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 3-morpholin-4-ylpropanoate
CID 25028040
trimethyl-[2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-trimethylsilyloxyphenoxy]silane
CID 553932

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R)-2-(2,6-dimethoxy-4-pentylphenyl)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2R)-2-(2,6-dimethoxy-4-pentylphenyl)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate (CID 166012036) is methyl (1R,2R)-2-(2,6-dimethoxy-4-pentylphenyl)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2R)-2-(2,6-dimethoxy-4-pentylphenyl)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2R)-2-(2,6-dimethoxy-4-pentylphenyl)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate is [2H]C([2H])([2H])C1=C[C@@H](c2c(OC)cc(CCCCC)cc2OC)[C@H](C(=O)OC)CC1.
What is the InChIKey of methyl (1R,2R)-2-(2,6-dimethoxy-4-pentylphenyl)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is QSZXGCRYWVMGQJ-VYJABQBDSA-N. The full InChI is InChI=1S/C22H32O4/c1-6-7-8-9-16-13-19(24-3)21(20(14-16)25-4)18-12-15(2)10-11-17(18)22(23)26-5/h12-14,17-18H,6-11H2,1-5H3/t17-,18-/m1/s1/i2D3.
What are the key properties of methyl (1R,2R)-2-(2,6-dimethoxy-4-pentylphenyl)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate?
methyl (1R,2R)-2-(2,6-dimethoxy-4-pentylphenyl)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 363.51 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R)-2-(2,6-dimethoxy-4-pentylphenyl)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 166012036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).