4-[1-[2,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]butyl]-6-[(4-hydroxyphenyl)methyl]benzene-1,3-diol

C30H30O6 — CID 139708055

IUPAC4-[1-[2,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]butyl]-6-[(4-hydroxyphenyl)methyl]benzene-1,3-diol
SMILESCCCC(c1cc(Cc2ccc(O)cc2)c(O)cc1O)c1cc(Cc2ccc(O)cc2)c(O)cc1O
InChIInChI=1S/C30H30O6/c1-2-3-24(25-14-20(27(33)16-29(25)35)12-18-4-8-22(31)9-5-18)26-15-21(28(34)17-30(26)36)13-19-6-10-23(32)11-7-19/h4-11,14-17,24,31-36H,2-3,12-13H2,1H3
InChIKeyUQDCQOLSNDFWLZ-UHFFFAOYSA-N
MW486.56 g/mol
LogP6.03
Rot. Bonds8

About 4-[1-[2,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]butyl]-6-[(4-hydroxyphenyl)methyl]benzene-1,3-diol

4-[1-[2,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]butyl]-6-[(4-hydroxyphenyl)methyl]benzene-1,3-diol (PubChem CID 139708055) has the molecular formula C30H30O6 and a molecular weight of 486.56 g/mol. Its IUPAC name is 4-[1-[2,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]butyl]-6-[(4-hydroxyphenyl)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-[2,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]butyl]-6-[(4-hydroxyphenyl)methyl]benzene-1,3-diol
PubChem CID139708055
Molecular FormulaC30H30O6
Molecular Weight486.56 g/mol
Exact Mass486.20
IUPAC Name4-[1-[2,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]butyl]-6-[(4-hydroxyphenyl)methyl]benzene-1,3-diol
SMILESCCCC(c1cc(Cc2ccc(O)cc2)c(O)cc1O)c1cc(Cc2ccc(O)cc2)c(O)cc1O
InChIInChI=1S/C30H30O6/c1-2-3-24(25-14-20(27(33)16-29(25)35)12-18-4-8-22(31)9-5-18)26-15-21(28(34)17-30(26)36)13-19-6-10-23(32)11-7-19/h4-11,14-17,24,31-36H,2-3,12-13H2,1H3
InChIKeyUQDCQOLSNDFWLZ-UHFFFAOYSA-N
XLogP6.03
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500486.56
LogP ≤ 56.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]butyl]-6-[(4-hydroxyphenyl)methyl]benzene-1,3-diol?
The IUPAC name of 4-[1-[2,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]butyl]-6-[(4-hydroxyphenyl)methyl]benzene-1,3-diol (CID 139708055) is 4-[1-[2,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]butyl]-6-[(4-hydroxyphenyl)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-[2,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]butyl]-6-[(4-hydroxyphenyl)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-[2,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]butyl]-6-[(4-hydroxyphenyl)methyl]benzene-1,3-diol is CCCC(c1cc(Cc2ccc(O)cc2)c(O)cc1O)c1cc(Cc2ccc(O)cc2)c(O)cc1O.
What is the InChIKey of 4-[1-[2,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]butyl]-6-[(4-hydroxyphenyl)methyl]benzene-1,3-diol?
The InChIKey is UQDCQOLSNDFWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O6/c1-2-3-24(25-14-20(27(33)16-29(25)35)12-18-4-8-22(31)9-5-18)26-15-21(28(34)17-30(26)36)13-19-6-10-23(32)11-7-19/h4-11,14-17,24,31-36H,2-3,12-13H2,1H3.
What are the key properties of 4-[1-[2,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]butyl]-6-[(4-hydroxyphenyl)methyl]benzene-1,3-diol?
4-[1-[2,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]butyl]-6-[(4-hydroxyphenyl)methyl]benzene-1,3-diol has a molecular weight of 486.56 g/mol, XLogP of 6.03, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]butyl]-6-[(4-hydroxyphenyl)methyl]benzene-1,3-diol is sourced from PubChem (CID 139708055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).