4-[3-(2,4-dihydroxyphenyl)-2,2-bis(4-hydroxyphenyl)-6,6-bis(4-hydroxy-2-propan-2-ylphenyl)heptan-3-yl]benzene-1,3-diol

C49H52O8 — CID 70121735

About 4-[3-(2,4-dihydroxyphenyl)-2,2-bis(4-hydroxyphenyl)-6,6-bis(4-hydroxy-2-propan-2-ylphenyl)heptan-3-yl]benzene-1,3-diol

4-[3-(2,4-dihydroxyphenyl)-2,2-bis(4-hydroxyphenyl)-6,6-bis(4-hydroxy-2-propan-2-ylphenyl)heptan-3-yl]benzene-1,3-diol (PubChem CID 70121735) has the molecular formula C49H52O8 and a molecular weight of 768.95 g/mol. Its IUPAC name is 4-[3-(2,4-dihydroxyphenyl)-2,2-bis(4-hydroxyphenyl)-6,6-bis(4-hydroxy-2-propan-2-ylphenyl)heptan-3-yl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 4-[3-(2,4-dihydroxyphenyl)-2,2-bis(4-hydroxyphenyl)-6,6-bis(4-hydroxy-2-propan-2-ylphenyl)heptan-3-yl]benzene-1,3-diol
• PubChem CID: 70121735
• Molecular Formula: C49H52O8
• Molecular Weight: 768.95 g/mol
• Exact Mass: 768.37
• IUPAC Name: 4-[3-(2,4-dihydroxyphenyl)-2,2-bis(4-hydroxyphenyl)-6,6-bis(4-hydroxy-2-propan-2-ylphenyl)heptan-3-yl]benzene-1,3-diol
• SMILES: CC(C)c1cc(O)ccc1C(C)(CCC(c1ccc(O)cc1O)(c1ccc(O)cc1O)C(C)(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(O)cc1C(C)C
• InChI: InChI=1S/C49H52O8/c1-29(2)39-25-35(52)15-19-41(39)47(5,42-20-16-36(53)26-40(42)30(3)4)23-24-49(43-21-17-37(54)27-45(43)56,44-22-18-38(55)28-46(44)57)48(6,31-7-11-33(50)12-8-31)32-9-13-34(51)14-10-32/h7-22,25-30,50-57H,23-24H2,1-6H3
• InChIKey: MCTQPKXGFOQSEJ-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 161.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.95
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dihydroxyphenyl)-2,2-bis(4-hydroxyphenyl)-6,6-bis(4-hydroxy-2-propan-2-ylphenyl)heptan-3-yl]benzene-1,3-diol?

The IUPAC name of 4-[3-(2,4-dihydroxyphenyl)-2,2-bis(4-hydroxyphenyl)-6,6-bis(4-hydroxy-2-propan-2-ylphenyl)heptan-3-yl]benzene-1,3-diol (CID 70121735) is 4-[3-(2,4-dihydroxyphenyl)-2,2-bis(4-hydroxyphenyl)-6,6-bis(4-hydroxy-2-propan-2-ylphenyl)heptan-3-yl]benzene-1,3-diol.

What is the SMILES notation for 4-[3-(2,4-dihydroxyphenyl)-2,2-bis(4-hydroxyphenyl)-6,6-bis(4-hydroxy-2-propan-2-ylphenyl)heptan-3-yl]benzene-1,3-diol?

The canonical SMILES for 4-[3-(2,4-dihydroxyphenyl)-2,2-bis(4-hydroxyphenyl)-6,6-bis(4-hydroxy-2-propan-2-ylphenyl)heptan-3-yl]benzene-1,3-diol is CC(C)c1cc(O)ccc1C(C)(CCC(c1ccc(O)cc1O)(c1ccc(O)cc1O)C(C)(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(O)cc1C(C)C.

What is the InChIKey of 4-[3-(2,4-dihydroxyphenyl)-2,2-bis(4-hydroxyphenyl)-6,6-bis(4-hydroxy-2-propan-2-ylphenyl)heptan-3-yl]benzene-1,3-diol?

The InChIKey is MCTQPKXGFOQSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52O8/c1-29(2)39-25-35(52)15-19-41(39)47(5,42-20-16-36(53)26-40(42)30(3)4)23-24-49(43-21-17-37(54)27-45(43)56,44-22-18-38(55)28-46(44)57)48(6,31-7-11-33(50)12-8-31)32-9-13-34(51)14-10-32/h7-22,25-30,50-57H,23-24H2,1-6H3.

What are the key properties of 4-[3-(2,4-dihydroxyphenyl)-2,2-bis(4-hydroxyphenyl)-6,6-bis(4-hydroxy-2-propan-2-ylphenyl)heptan-3-yl]benzene-1,3-diol?

4-[3-(2,4-dihydroxyphenyl)-2,2-bis(4-hydroxyphenyl)-6,6-bis(4-hydroxy-2-propan-2-ylphenyl)heptan-3-yl]benzene-1,3-diol has a molecular weight of 768.95 g/mol, XLogP of 10.66, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2,4-dihydroxyphenyl)-2,2-bis(4-hydroxyphenyl)-6,6-bis(4-hydroxy-2-propan-2-ylphenyl)heptan-3-yl]benzene-1,3-diol is sourced from PubChem (CID 70121735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).