methyl (1R,2R)-2-(2,6-dimethoxyphenyl)-4-methylcyclohex-3-ene-1-carboxylate

C17H22O4 — CID 53376844

IUPACmethyl (1R,2R)-2-(2,6-dimethoxyphenyl)-4-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC(C)=C[C@H]1c1c(OC)cccc1OC
InChIInChI=1S/C17H22O4/c1-11-8-9-12(17(18)21-4)13(10-11)16-14(19-2)6-5-7-15(16)20-3/h5-7,10,12-13H,8-9H2,1-4H3/t12-,13-/m1/s1
InChIKeyAAUKYOQJQIXDPV-CHWSQXEVSA-N
MW290.36 g/mol
LogP3.32
Rot. Bonds4

About methyl (1R,2R)-2-(2,6-dimethoxyphenyl)-4-methylcyclohex-3-ene-1-carboxylate

methyl (1R,2R)-2-(2,6-dimethoxyphenyl)-4-methylcyclohex-3-ene-1-carboxylate (PubChem CID 53376844) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl (1R,2R)-2-(2,6-dimethoxyphenyl)-4-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R)-2-(2,6-dimethoxyphenyl)-4-methylcyclohex-3-ene-1-carboxylate
PubChem CID53376844
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namemethyl (1R,2R)-2-(2,6-dimethoxyphenyl)-4-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC(C)=C[C@H]1c1c(OC)cccc1OC
InChIInChI=1S/C17H22O4/c1-11-8-9-12(17(18)21-4)13(10-11)16-14(19-2)6-5-7-15(16)20-3/h5-7,10,12-13H,8-9H2,1-4H3/t12-,13-/m1/s1
InChIKeyAAUKYOQJQIXDPV-CHWSQXEVSA-N
XLogP3.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,2R)-2-(2,6-dimethoxy-4-pentylphenyl)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate
CID 166012036
[3-methoxy-5-(methylamino)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)phenyl] carbamate
CID 138698775
methyl (2R)-4-methoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 86315719
3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-phenylethyl)phenol
CID 164818433
methyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 105477375
[3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetylbenzoate
CID 177114646
1,7-dimethoxy-2,3-dihydro-1H-indene
CID 139893728
5-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 115057140
dimethyl (1R,4S,5S,7R)-5-hydroxy-7-(2-methoxyphenyl)cycloheptane-1,4-dicarboxylate
CID 15761619
bis(2-cyclopropyl-3-methoxyphenyl)methanone
CID 73011768
[3-methoxycarbonyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] methyl carbonate
CID 74398908
bis(3-methoxy-2-methylphenyl)methanone
CID 139698462

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R)-2-(2,6-dimethoxyphenyl)-4-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2R)-2-(2,6-dimethoxyphenyl)-4-methylcyclohex-3-ene-1-carboxylate (CID 53376844) is methyl (1R,2R)-2-(2,6-dimethoxyphenyl)-4-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2R)-2-(2,6-dimethoxyphenyl)-4-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2R)-2-(2,6-dimethoxyphenyl)-4-methylcyclohex-3-ene-1-carboxylate is COC(=O)[C@@H]1CCC(C)=C[C@H]1c1c(OC)cccc1OC.
What is the InChIKey of methyl (1R,2R)-2-(2,6-dimethoxyphenyl)-4-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is AAUKYOQJQIXDPV-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H22O4/c1-11-8-9-12(17(18)21-4)13(10-11)16-14(19-2)6-5-7-15(16)20-3/h5-7,10,12-13H,8-9H2,1-4H3/t12-,13-/m1/s1.
What are the key properties of methyl (1R,2R)-2-(2,6-dimethoxyphenyl)-4-methylcyclohex-3-ene-1-carboxylate?
methyl (1R,2R)-2-(2,6-dimethoxyphenyl)-4-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 3.32, 4 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-dimethoxyphenyl)-4-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 53376844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).