2-[[2,5-dihydroxy-4-(methoxymethyl)phenyl]methyl]-5-[(2,5-dihydroxyphenyl)methyl]benzene-1,4-diol

C22H22O7 — CID 24770577

IUPAC2-[[2,5-dihydroxy-4-(methoxymethyl)phenyl]methyl]-5-[(2,5-dihydroxyphenyl)methyl]benzene-1,4-diol
SMILESCOCc1cc(O)c(Cc2cc(O)c(Cc3cc(O)ccc3O)cc2O)cc1O
InChIInChI=1S/C22H22O7/c1-29-11-16-10-21(27)15(9-22(16)28)5-14-8-19(25)13(7-20(14)26)4-12-6-17(23)2-3-18(12)24/h2-3,6-10,23-28H,4-5,11H2,1H3
InChIKeyWMFZCOHRHOJWON-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.25
Rot. Bonds6

About 2-[[2,5-dihydroxy-4-(methoxymethyl)phenyl]methyl]-5-[(2,5-dihydroxyphenyl)methyl]benzene-1,4-diol

2-[[2,5-dihydroxy-4-(methoxymethyl)phenyl]methyl]-5-[(2,5-dihydroxyphenyl)methyl]benzene-1,4-diol (PubChem CID 24770577) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol. Its IUPAC name is 2-[[2,5-dihydroxy-4-(methoxymethyl)phenyl]methyl]-5-[(2,5-dihydroxyphenyl)methyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[[2,5-dihydroxy-4-(methoxymethyl)phenyl]methyl]-5-[(2,5-dihydroxyphenyl)methyl]benzene-1,4-diol
PubChem CID24770577
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name2-[[2,5-dihydroxy-4-(methoxymethyl)phenyl]methyl]-5-[(2,5-dihydroxyphenyl)methyl]benzene-1,4-diol
SMILESCOCc1cc(O)c(Cc2cc(O)c(Cc3cc(O)ccc3O)cc2O)cc1O
InChIInChI=1S/C22H22O7/c1-29-11-16-10-21(27)15(9-22(16)28)5-14-8-19(25)13(7-20(14)26)4-12-6-17(23)2-3-18(12)24/h2-3,6-10,23-28H,4-5,11H2,1H3
InChIKeyWMFZCOHRHOJWON-UHFFFAOYSA-N
XLogP3.25
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.41
LogP ≤ 53.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-dihydroxy-4-(methoxymethyl)phenyl]methyl]-5-[(2,5-dihydroxyphenyl)methyl]benzene-1,4-diol?
The IUPAC name of 2-[[2,5-dihydroxy-4-(methoxymethyl)phenyl]methyl]-5-[(2,5-dihydroxyphenyl)methyl]benzene-1,4-diol (CID 24770577) is 2-[[2,5-dihydroxy-4-(methoxymethyl)phenyl]methyl]-5-[(2,5-dihydroxyphenyl)methyl]benzene-1,4-diol.
What is the SMILES notation for 2-[[2,5-dihydroxy-4-(methoxymethyl)phenyl]methyl]-5-[(2,5-dihydroxyphenyl)methyl]benzene-1,4-diol?
The canonical SMILES for 2-[[2,5-dihydroxy-4-(methoxymethyl)phenyl]methyl]-5-[(2,5-dihydroxyphenyl)methyl]benzene-1,4-diol is COCc1cc(O)c(Cc2cc(O)c(Cc3cc(O)ccc3O)cc2O)cc1O.
What is the InChIKey of 2-[[2,5-dihydroxy-4-(methoxymethyl)phenyl]methyl]-5-[(2,5-dihydroxyphenyl)methyl]benzene-1,4-diol?
The InChIKey is WMFZCOHRHOJWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O7/c1-29-11-16-10-21(27)15(9-22(16)28)5-14-8-19(25)13(7-20(14)26)4-12-6-17(23)2-3-18(12)24/h2-3,6-10,23-28H,4-5,11H2,1H3.
What are the key properties of 2-[[2,5-dihydroxy-4-(methoxymethyl)phenyl]methyl]-5-[(2,5-dihydroxyphenyl)methyl]benzene-1,4-diol?
2-[[2,5-dihydroxy-4-(methoxymethyl)phenyl]methyl]-5-[(2,5-dihydroxyphenyl)methyl]benzene-1,4-diol has a molecular weight of 398.41 g/mol, XLogP of 3.25, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-dihydroxy-4-(methoxymethyl)phenyl]methyl]-5-[(2,5-dihydroxyphenyl)methyl]benzene-1,4-diol is sourced from PubChem (CID 24770577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).