4-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-2-methoxyphenol

C31H44O6 — CID 86343318

IUPAC4-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-2-methoxyphenol
SMILESC=CCc1cc(OC)c(OC(C)C(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2ccc(O)c(OC)c2)c(OC)c1
InChIInChI=1S/C31H44O6/c1-9-10-22-16-28(34-7)31(29(17-22)35-8)36-21(5)30(23-12-14-25(32)27(18-23)33-6)37-26-15-20(4)11-13-24(26)19(2)3/h9,12,14,16-21,24,26,30,32H,1,10-11,13,15H2,2-8H3/t20-,21?,24+,26-,30?/m1/s1
InChIKeyHMFWYEFLTIOYPR-ZYRDYAQLSA-N
MW512.69 g/mol
LogP7.13
Rot. Bonds12

About 4-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-2-methoxyphenol

4-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-2-methoxyphenol (PubChem CID 86343318) has the molecular formula C31H44O6 and a molecular weight of 512.69 g/mol. Its IUPAC name is 4-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-2-methoxyphenol
PubChem CID86343318
Molecular FormulaC31H44O6
Molecular Weight512.69 g/mol
Exact Mass512.31
IUPAC Name4-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-2-methoxyphenol
SMILESC=CCc1cc(OC)c(OC(C)C(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2ccc(O)c(OC)c2)c(OC)c1
InChIInChI=1S/C31H44O6/c1-9-10-22-16-28(34-7)31(29(17-22)35-8)36-21(5)30(23-12-14-25(32)27(18-23)33-6)37-26-15-20(4)11-13-24(26)19(2)3/h9,12,14,16-21,24,26,30,32H,1,10-11,13,15H2,2-8H3/t20-,21?,24+,26-,30?/m1/s1
InChIKeyHMFWYEFLTIOYPR-ZYRDYAQLSA-N
XLogP7.13
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-2-methoxyphenol
CID 86343319
[(1R,2R)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl] acetate
CID 38347535
4-[2-(2,6-dimethoxy-4-prop-2-enylphenyl)sulfanyl-1-methoxypropyl]-2-methoxyphenol
CID 130413017
2-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162818332
2-methoxy-4-prop-2-enylphenol;hydroiodide
CID 172782314
CID 69284850
CID 69284850
buta-1,3-diene;bis(2-methoxy-4-prop-2-enylphenol)
CID 175132786
2-methoxy-6-methyl-4-prop-2-enylphenol;2-methoxy-4-prop-2-enylphenol
CID 158780722
(1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol
CID 46834546
(1R,2S,5R)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 59992202
1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]urea
CID 46887832
1-methoxy-4-[(4-methoxyphenyl)-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]benzene
CID 102295766

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-2-methoxyphenol?
The IUPAC name of 4-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-2-methoxyphenol (CID 86343318) is 4-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-2-methoxyphenol.
What is the SMILES notation for 4-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-2-methoxyphenol?
The canonical SMILES for 4-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-2-methoxyphenol is C=CCc1cc(OC)c(OC(C)C(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2ccc(O)c(OC)c2)c(OC)c1.
What is the InChIKey of 4-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-2-methoxyphenol?
The InChIKey is HMFWYEFLTIOYPR-ZYRDYAQLSA-N. The full InChI is InChI=1S/C31H44O6/c1-9-10-22-16-28(34-7)31(29(17-22)35-8)36-21(5)30(23-12-14-25(32)27(18-23)33-6)37-26-15-20(4)11-13-24(26)19(2)3/h9,12,14,16-21,24,26,30,32H,1,10-11,13,15H2,2-8H3/t20-,21?,24+,26-,30?/m1/s1.
What are the key properties of 4-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-2-methoxyphenol?
4-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-2-methoxyphenol has a molecular weight of 512.69 g/mol, XLogP of 7.13, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-2-methoxyphenol is sourced from PubChem (CID 86343318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).