3-[(1S,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-5-methoxyphenol

C21H26O6 — CID 163184142

IUPAC3-[(1S,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-5-methoxyphenol
SMILESC=CCc1cc(OC)c(O[C@@H](C)[C@@H](O)c2cc(O)cc(OC)c2)c(OC)c1
InChIInChI=1S/C21H26O6/c1-6-7-14-8-18(25-4)21(19(9-14)26-5)27-13(2)20(23)15-10-16(22)12-17(11-15)24-3/h6,8-13,20,22-23H,1,7H2,2-5H3/t13-,20+/m0/s1
InChIKeyKOFHFHGUMRXMOO-RNODOKPDSA-N
MW374.43 g/mol
LogP3.65
Rot. Bonds9

About 3-[(1S,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-5-methoxyphenol

3-[(1S,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-5-methoxyphenol (PubChem CID 163184142) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is 3-[(1S,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-5-methoxyphenol.

Molecular Properties

Compound Name3-[(1S,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-5-methoxyphenol
PubChem CID163184142
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name3-[(1S,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-5-methoxyphenol
SMILESC=CCc1cc(OC)c(O[C@@H](C)[C@@H](O)c2cc(O)cc(OC)c2)c(OC)c1
InChIInChI=1S/C21H26O6/c1-6-7-14-8-18(25-4)21(19(9-14)26-5)27-13(2)20(23)15-10-16(22)12-17(11-15)24-3/h6,8-13,20,22-23H,1,7H2,2-5H3/t13-,20+/m0/s1
InChIKeyKOFHFHGUMRXMOO-RNODOKPDSA-N
XLogP3.65
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol
CID 46834546
[(1R,2R)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl] acetate
CID 38347535
1-(difluoromethoxy)-2,3-dimethoxy-5-prop-2-enylbenzene
CID 118254959
3-propan-2-yl-5-prop-2-enylphenol
CID 169324480
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
(1R,2R)-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol
CID 162926503
2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol
CID 14018328
(1S,2R)-2-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol
CID 44559993
1,3-dimethoxy-5-prop-2-enyl-2-propoxybenzene
CID 141497622
4-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-2-methoxyphenol
CID 86343318
4-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-2-methoxyphenol
CID 86343319
(1S,2R)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol
CID 162917938

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-5-methoxyphenol?
The IUPAC name of 3-[(1S,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-5-methoxyphenol (CID 163184142) is 3-[(1S,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-5-methoxyphenol.
What is the SMILES notation for 3-[(1S,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-5-methoxyphenol?
The canonical SMILES for 3-[(1S,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-5-methoxyphenol is C=CCc1cc(OC)c(O[C@@H](C)[C@@H](O)c2cc(O)cc(OC)c2)c(OC)c1.
What is the InChIKey of 3-[(1S,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-5-methoxyphenol?
The InChIKey is KOFHFHGUMRXMOO-RNODOKPDSA-N. The full InChI is InChI=1S/C21H26O6/c1-6-7-14-8-18(25-4)21(19(9-14)26-5)27-13(2)20(23)15-10-16(22)12-17(11-15)24-3/h6,8-13,20,22-23H,1,7H2,2-5H3/t13-,20+/m0/s1.
What are the key properties of 3-[(1S,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-5-methoxyphenol?
3-[(1S,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-5-methoxyphenol has a molecular weight of 374.43 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-5-methoxyphenol is sourced from PubChem (CID 163184142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).