4-[3,5,7-tris(3,4-dihydroxyphenyl)-1-adamantyl]benzene-1,2-diol

C34H32O8 — CID 68775756

IUPAC4-[3,5,7-tris(3,4-dihydroxyphenyl)-1-adamantyl]benzene-1,2-diol
SMILESOc1ccc(C23CC4(c5ccc(O)c(O)c5)CC(c5ccc(O)c(O)c5)(C2)CC(c2ccc(O)c(O)c2)(C3)C4)cc1O
InChIInChI=1S/C34H32O8/c35-23-5-1-19(9-27(23)39)31-13-32(20-2-6-24(36)28(40)10-20)16-33(14-31,21-3-7-25(37)29(41)11-21)18-34(15-31,17-32)22-4-8-26(38)30(42)12-22/h1-12,35-42H,13-18H2
InChIKeyAWVGORFRURSCOD-UHFFFAOYSA-N
MW568.62 g/mol
LogP5.76
Rot. Bonds4

About 4-[3,5,7-tris(3,4-dihydroxyphenyl)-1-adamantyl]benzene-1,2-diol

4-[3,5,7-tris(3,4-dihydroxyphenyl)-1-adamantyl]benzene-1,2-diol (PubChem CID 68775756) has the molecular formula C34H32O8 and a molecular weight of 568.62 g/mol. Its IUPAC name is 4-[3,5,7-tris(3,4-dihydroxyphenyl)-1-adamantyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[3,5,7-tris(3,4-dihydroxyphenyl)-1-adamantyl]benzene-1,2-diol
PubChem CID68775756
Molecular FormulaC34H32O8
Molecular Weight568.62 g/mol
Exact Mass568.21
IUPAC Name4-[3,5,7-tris(3,4-dihydroxyphenyl)-1-adamantyl]benzene-1,2-diol
SMILESOc1ccc(C23CC4(c5ccc(O)c(O)c5)CC(c5ccc(O)c(O)c5)(C2)CC(c2ccc(O)c(O)c2)(C3)C4)cc1O
InChIInChI=1S/C34H32O8/c35-23-5-1-19(9-27(23)39)31-13-32(20-2-6-24(36)28(40)10-20)16-33(14-31,21-3-7-25(37)29(41)11-21)18-34(15-31,17-32)22-4-8-26(38)30(42)12-22/h1-12,35-42H,13-18H2
InChIKeyAWVGORFRURSCOD-UHFFFAOYSA-N
XLogP5.76
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500568.62
LogP ≤ 55.76
H-Bond Donors ≤ 58
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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Frequently Asked Questions

What is the IUPAC name of 4-[3,5,7-tris(3,4-dihydroxyphenyl)-1-adamantyl]benzene-1,2-diol?
The IUPAC name of 4-[3,5,7-tris(3,4-dihydroxyphenyl)-1-adamantyl]benzene-1,2-diol (CID 68775756) is 4-[3,5,7-tris(3,4-dihydroxyphenyl)-1-adamantyl]benzene-1,2-diol.
What is the SMILES notation for 4-[3,5,7-tris(3,4-dihydroxyphenyl)-1-adamantyl]benzene-1,2-diol?
The canonical SMILES for 4-[3,5,7-tris(3,4-dihydroxyphenyl)-1-adamantyl]benzene-1,2-diol is Oc1ccc(C23CC4(c5ccc(O)c(O)c5)CC(c5ccc(O)c(O)c5)(C2)CC(c2ccc(O)c(O)c2)(C3)C4)cc1O.
What is the InChIKey of 4-[3,5,7-tris(3,4-dihydroxyphenyl)-1-adamantyl]benzene-1,2-diol?
The InChIKey is AWVGORFRURSCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32O8/c35-23-5-1-19(9-27(23)39)31-13-32(20-2-6-24(36)28(40)10-20)16-33(14-31,21-3-7-25(37)29(41)11-21)18-34(15-31,17-32)22-4-8-26(38)30(42)12-22/h1-12,35-42H,13-18H2.
What are the key properties of 4-[3,5,7-tris(3,4-dihydroxyphenyl)-1-adamantyl]benzene-1,2-diol?
4-[3,5,7-tris(3,4-dihydroxyphenyl)-1-adamantyl]benzene-1,2-diol has a molecular weight of 568.62 g/mol, XLogP of 5.76, 4 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5,7-tris(3,4-dihydroxyphenyl)-1-adamantyl]benzene-1,2-diol is sourced from PubChem (CID 68775756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).