2,4,6,8-tetrakis[(3,4-dihydroxyphenyl)methyl]naphthalene-1,5-diol

C38H32O10 — CID 139492095

IUPAC2,4,6,8-tetrakis[(3,4-dihydroxyphenyl)methyl]naphthalene-1,5-diol
SMILESOc1ccc(Cc2cc(Cc3ccc(O)c(O)c3)c3c(O)c(Cc4ccc(O)c(O)c4)cc(Cc4ccc(O)c(O)c4)c3c2O)cc1O
InChIInChI=1S/C38H32O10/c39-27-5-1-19(13-31(27)43)9-23-17-25(11-21-3-7-29(41)33(45)15-21)38(48)36-24(10-20-2-6-28(40)32(44)14-20)18-26(37(47)35(23)36)12-22-4-8-30(42)34(46)16-22/h1-8,13-18,39-48H,9-12H2
InChIKeyCEEVCHQTOZXXBB-UHFFFAOYSA-N
MW648.66 g/mol
LogP6.26
Rot. Bonds8

About 2,4,6,8-tetrakis[(3,4-dihydroxyphenyl)methyl]naphthalene-1,5-diol

2,4,6,8-tetrakis[(3,4-dihydroxyphenyl)methyl]naphthalene-1,5-diol (PubChem CID 139492095) has the molecular formula C38H32O10 and a molecular weight of 648.66 g/mol. Its IUPAC name is 2,4,6,8-tetrakis[(3,4-dihydroxyphenyl)methyl]naphthalene-1,5-diol.

Molecular Properties

Compound Name2,4,6,8-tetrakis[(3,4-dihydroxyphenyl)methyl]naphthalene-1,5-diol
PubChem CID139492095
Molecular FormulaC38H32O10
Molecular Weight648.66 g/mol
Exact Mass648.20
IUPAC Name2,4,6,8-tetrakis[(3,4-dihydroxyphenyl)methyl]naphthalene-1,5-diol
SMILESOc1ccc(Cc2cc(Cc3ccc(O)c(O)c3)c3c(O)c(Cc4ccc(O)c(O)c4)cc(Cc4ccc(O)c(O)c4)c3c2O)cc1O
InChIInChI=1S/C38H32O10/c39-27-5-1-19(13-31(27)43)9-23-17-25(11-21-3-7-29(41)33(45)15-21)38(48)36-24(10-20-2-6-28(40)32(44)14-20)18-26(37(47)35(23)36)12-22-4-8-30(42)34(46)16-22/h1-8,13-18,39-48H,9-12H2
InChIKeyCEEVCHQTOZXXBB-UHFFFAOYSA-N
XLogP6.26
TPSA202.30 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.66
LogP ≤ 56.26
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,6,8-tetrakis[(3,4-dihydroxyphenyl)methyl]naphthalene-1,5-diol?
The IUPAC name of 2,4,6,8-tetrakis[(3,4-dihydroxyphenyl)methyl]naphthalene-1,5-diol (CID 139492095) is 2,4,6,8-tetrakis[(3,4-dihydroxyphenyl)methyl]naphthalene-1,5-diol.
What is the SMILES notation for 2,4,6,8-tetrakis[(3,4-dihydroxyphenyl)methyl]naphthalene-1,5-diol?
The canonical SMILES for 2,4,6,8-tetrakis[(3,4-dihydroxyphenyl)methyl]naphthalene-1,5-diol is Oc1ccc(Cc2cc(Cc3ccc(O)c(O)c3)c3c(O)c(Cc4ccc(O)c(O)c4)cc(Cc4ccc(O)c(O)c4)c3c2O)cc1O.
What is the InChIKey of 2,4,6,8-tetrakis[(3,4-dihydroxyphenyl)methyl]naphthalene-1,5-diol?
The InChIKey is CEEVCHQTOZXXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32O10/c39-27-5-1-19(13-31(27)43)9-23-17-25(11-21-3-7-29(41)33(45)15-21)38(48)36-24(10-20-2-6-28(40)32(44)14-20)18-26(37(47)35(23)36)12-22-4-8-30(42)34(46)16-22/h1-8,13-18,39-48H,9-12H2.
What are the key properties of 2,4,6,8-tetrakis[(3,4-dihydroxyphenyl)methyl]naphthalene-1,5-diol?
2,4,6,8-tetrakis[(3,4-dihydroxyphenyl)methyl]naphthalene-1,5-diol has a molecular weight of 648.66 g/mol, XLogP of 6.26, 8 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6,8-tetrakis[(3,4-dihydroxyphenyl)methyl]naphthalene-1,5-diol is sourced from PubChem (CID 139492095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).