4-[3-[3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzene-1,2-diol

C36H38O12S — CID 67368765

IUPAC4-[3-[3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzene-1,2-diol
SMILESCOc1cc(OC)c(C(C=Cc2ccc(O)c(O)c2)S(=O)(=O)C(C=Cc2ccc(O)c(O)c2)c2c(OC)cc(OC)cc2OC)c(OC)c1
InChIInChI=1S/C36H38O12S/c1-43-23-17-29(45-3)35(30(18-23)46-4)33(13-9-21-7-11-25(37)27(39)15-21)49(41,42)34(14-10-22-8-12-26(38)28(40)16-22)36-31(47-5)19-24(44-2)20-32(36)48-6/h7-20,33-34,37-40H,1-6H3
InChIKeyYKKJLUAKIKDITC-UHFFFAOYSA-N
MW694.75 g/mol
LogP6.18
Rot. Bonds14

About 4-[3-[3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzene-1,2-diol

4-[3-[3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzene-1,2-diol (PubChem CID 67368765) has the molecular formula C36H38O12S and a molecular weight of 694.75 g/mol. Its IUPAC name is 4-[3-[3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[3-[3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzene-1,2-diol
PubChem CID67368765
Molecular FormulaC36H38O12S
Molecular Weight694.75 g/mol
Exact Mass694.21
IUPAC Name4-[3-[3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzene-1,2-diol
SMILESCOc1cc(OC)c(C(C=Cc2ccc(O)c(O)c2)S(=O)(=O)C(C=Cc2ccc(O)c(O)c2)c2c(OC)cc(OC)cc2OC)c(OC)c1
InChIInChI=1S/C36H38O12S/c1-43-23-17-29(45-3)35(30(18-23)46-4)33(13-9-21-7-11-25(37)27(39)15-21)49(41,42)34(14-10-22-8-12-26(38)28(40)16-22)36-31(47-5)19-24(44-2)20-32(36)48-6/h7-20,33-34,37-40H,1-6H3
InChIKeyYKKJLUAKIKDITC-UHFFFAOYSA-N
XLogP6.18
TPSA170.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.75
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-3-(4-chlorophenyl)-3-[(E)-1-(4-chlorophenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]-1,3,5-trimethoxybenzene
CID 68558076
methyl 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dimethoxybenzoate
CID 141364395
1-[3-[3-(3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-3,5-dimethoxybenzene
CID 68531173
4-[(E)-3-hydroxybut-1-enyl]-2-methoxyphenol
CID 102548714
2-[(E)-1,3-bis(4-methoxyphenyl)prop-2-enyl]-1,3,5-trimethoxybenzene
CID 169227072
1-(4-hydroxy-3-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 85300913
1,1,1-trifluoro-N-[2-methoxy-5-[1-[1-[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]methanesulfonamide
CID 173031277
1,3,5-trimethoxy-2-[3-(4-methoxy-3-nitrophenyl)-3-[1-(4-methoxy-3-nitrophenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene
CID 142801189
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-diol
CID 11793638
(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 118722821
(Z)-1-(2-hydroxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 92908968
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 146223481

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzene-1,2-diol?
The IUPAC name of 4-[3-[3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzene-1,2-diol (CID 67368765) is 4-[3-[3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzene-1,2-diol.
What is the SMILES notation for 4-[3-[3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzene-1,2-diol?
The canonical SMILES for 4-[3-[3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzene-1,2-diol is COc1cc(OC)c(C(C=Cc2ccc(O)c(O)c2)S(=O)(=O)C(C=Cc2ccc(O)c(O)c2)c2c(OC)cc(OC)cc2OC)c(OC)c1.
What is the InChIKey of 4-[3-[3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzene-1,2-diol?
The InChIKey is YKKJLUAKIKDITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38O12S/c1-43-23-17-29(45-3)35(30(18-23)46-4)33(13-9-21-7-11-25(37)27(39)15-21)49(41,42)34(14-10-22-8-12-26(38)28(40)16-22)36-31(47-5)19-24(44-2)20-32(36)48-6/h7-20,33-34,37-40H,1-6H3.
What are the key properties of 4-[3-[3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzene-1,2-diol?
4-[3-[3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzene-1,2-diol has a molecular weight of 694.75 g/mol, XLogP of 6.18, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzene-1,2-diol is sourced from PubChem (CID 67368765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).