[4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 3,4-dimethoxybenzoate

C19H22O6S — CID 91678157

IUPAC[4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(CSC)cc(CO)cc2OC)cc1OC
InChIInChI=1S/C19H22O6S/c1-22-15-6-5-13(9-16(15)23-2)19(21)25-18-14(11-26-4)7-12(10-20)8-17(18)24-3/h5-9,20H,10-11H2,1-4H3
InChIKeyYYTMJKMSMMNGIW-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.29
Rot. Bonds8

About [4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 3,4-dimethoxybenzoate

[4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 3,4-dimethoxybenzoate (PubChem CID 91678157) has the molecular formula C19H22O6S and a molecular weight of 378.45 g/mol. Its IUPAC name is [4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 3,4-dimethoxybenzoate
PubChem CID91678157
Molecular FormulaC19H22O6S
Molecular Weight378.45 g/mol
Exact Mass378.11
IUPAC Name[4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(CSC)cc(CO)cc2OC)cc1OC
InChIInChI=1S/C19H22O6S/c1-22-15-6-5-13(9-16(15)23-2)19(21)25-18-14(11-26-4)7-12(10-20)8-17(18)24-3/h5-9,20H,10-11H2,1-4H3
InChIKeyYYTMJKMSMMNGIW-UHFFFAOYSA-N
XLogP3.29
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-tert-butylbenzoate
CID 91678111
3-methoxy-5-(methylsulfanylmethyl)-4-(3,4,5-trimethoxybenzoyl)oxybenzoic acid
CID 91678161
[4-formyl-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-bromobenzoate
CID 91678127
methylsulfanylmethyl 3,4-dimethoxybenzoate
CID 70677984
[2-chloro-4-(hydroxymethyl)-6-methoxyphenyl] 4-methoxybenzoate
CID 91680036
(4-formyl-2,6-dimethoxyphenyl) 3,4-dimethoxybenzoate
CID 820014
4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(methylsulfanylmethyl)benzoic acid
CID 91678104
1,2-dimethoxy-4-(methylsulfanylmethyl)benzene
CID 12637716
[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate
CID 171345656
[4-(2-methoxy-2-oxoethyl)phenyl] 3,4-dimethoxybenzoate
CID 51536723
[4-(4-butanoyloxyphenoxy)carbonylphenyl] 3,4-dimethoxybenzoate
CID 144750312
3-methoxy-5-(methylsulfanylmethyl)-4-phenylmethoxybenzoic acid
CID 91678087

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 3,4-dimethoxybenzoate (CID 91678157) is [4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2c(CSC)cc(CO)cc2OC)cc1OC.
What is the InChIKey of [4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 3,4-dimethoxybenzoate?
The InChIKey is YYTMJKMSMMNGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O6S/c1-22-15-6-5-13(9-16(15)23-2)19(21)25-18-14(11-26-4)7-12(10-20)8-17(18)24-3/h5-9,20H,10-11H2,1-4H3.
What are the key properties of [4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 3,4-dimethoxybenzoate?
[4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 3,4-dimethoxybenzoate has a molecular weight of 378.45 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 91678157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).