5-[2-[5-methoxy-2-[4-methoxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]phenyl]ethyl]benzene-1,2,3-triol

C30H30O8 — CID 172870603

IUPAC5-[2-[5-methoxy-2-[4-methoxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]phenyl]ethyl]benzene-1,2,3-triol
SMILESCOc1ccc(-c2ccc(OC)cc2CCc2cc(O)c(O)c(O)c2)c(CCc2cc(O)c(O)c(O)c2)c1
InChIInChI=1S/C30H30O8/c1-37-21-7-9-23(19(15-21)5-3-17-11-25(31)29(35)26(32)12-17)24-10-8-22(38-2)16-20(24)6-4-18-13-27(33)30(36)28(34)14-18/h7-16,31-36H,3-6H2,1-2H3
InChIKeyGCYNFJPJTJXMTB-UHFFFAOYSA-N
MW518.56 g/mol
LogP5.17
Rot. Bonds9

About 5-[2-[5-methoxy-2-[4-methoxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]phenyl]ethyl]benzene-1,2,3-triol

5-[2-[5-methoxy-2-[4-methoxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]phenyl]ethyl]benzene-1,2,3-triol (PubChem CID 172870603) has the molecular formula C30H30O8 and a molecular weight of 518.56 g/mol. Its IUPAC name is 5-[2-[5-methoxy-2-[4-methoxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]phenyl]ethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name5-[2-[5-methoxy-2-[4-methoxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]phenyl]ethyl]benzene-1,2,3-triol
PubChem CID172870603
Molecular FormulaC30H30O8
Molecular Weight518.56 g/mol
Exact Mass518.19
IUPAC Name5-[2-[5-methoxy-2-[4-methoxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]phenyl]ethyl]benzene-1,2,3-triol
SMILESCOc1ccc(-c2ccc(OC)cc2CCc2cc(O)c(O)c(O)c2)c(CCc2cc(O)c(O)c(O)c2)c1
InChIInChI=1S/C30H30O8/c1-37-21-7-9-23(19(15-21)5-3-17-11-25(31)29(35)26(32)12-17)24-10-8-22(38-2)16-20(24)6-4-18-13-27(33)30(36)28(34)14-18/h7-16,31-36H,3-6H2,1-2H3
InChIKeyGCYNFJPJTJXMTB-UHFFFAOYSA-N
XLogP5.17
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 55.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

5-[2-[2-[2-[2-(4-fluoro-3-nitrophenyl)ethyl]-4-methoxyphenyl]-5-methoxyphenyl]ethyl]-2-methoxyphenol
CID 122368998
2-[2-(3,5-dimethoxyphenyl)ethyl]-5-[4-[2-(3,5-dimethoxyphenyl)ethyl]-2,5-dihydroxyphenyl]benzene-1,4-diol
CID 172870651
5-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870541
3-methoxy-5-[2-(3-methoxyphenyl)ethyl]benzene-1,2,4-triol
CID 175822516
4,6-bis[2-(3-methoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870856
5-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870539
1-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]-4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]benzene
CID 172870969
4-methoxy-2-[(4-methoxyphenyl)methyl]phenol
CID 67461298
3,5-bis[2-(4-methoxyphenyl)ethyl]phenol
CID 172870864
1-(4-methoxyphenyl)-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea
CID 163876948
3-[2-[4-hydroxy-3-[4-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2-diol
CID 163036372
5-methoxy-2-(4-methoxyphenyl)phenol
CID 10933283

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-methoxy-2-[4-methoxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]phenyl]ethyl]benzene-1,2,3-triol?
The IUPAC name of 5-[2-[5-methoxy-2-[4-methoxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]phenyl]ethyl]benzene-1,2,3-triol (CID 172870603) is 5-[2-[5-methoxy-2-[4-methoxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]phenyl]ethyl]benzene-1,2,3-triol.
What is the SMILES notation for 5-[2-[5-methoxy-2-[4-methoxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]phenyl]ethyl]benzene-1,2,3-triol?
The canonical SMILES for 5-[2-[5-methoxy-2-[4-methoxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]phenyl]ethyl]benzene-1,2,3-triol is COc1ccc(-c2ccc(OC)cc2CCc2cc(O)c(O)c(O)c2)c(CCc2cc(O)c(O)c(O)c2)c1.
What is the InChIKey of 5-[2-[5-methoxy-2-[4-methoxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]phenyl]ethyl]benzene-1,2,3-triol?
The InChIKey is GCYNFJPJTJXMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O8/c1-37-21-7-9-23(19(15-21)5-3-17-11-25(31)29(35)26(32)12-17)24-10-8-22(38-2)16-20(24)6-4-18-13-27(33)30(36)28(34)14-18/h7-16,31-36H,3-6H2,1-2H3.
What are the key properties of 5-[2-[5-methoxy-2-[4-methoxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]phenyl]ethyl]benzene-1,2,3-triol?
5-[2-[5-methoxy-2-[4-methoxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]phenyl]ethyl]benzene-1,2,3-triol has a molecular weight of 518.56 g/mol, XLogP of 5.17, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-methoxy-2-[4-methoxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]phenyl]ethyl]benzene-1,2,3-triol is sourced from PubChem (CID 172870603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).