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

C50H50O10 — CID 87583996

IUPAC4-[3-(2,4-dihydroxyphenyl)-5-[3,5,7-tris(2,4-dihydroxyphenyl)-1-adamantyl]-1-adamantyl]benzene-1,3-diol
SMILESOc1ccc(C23CC4CC(c5ccc(O)cc5O)(C2)CC(C25CC6(c7ccc(O)cc7O)CC(c7ccc(O)cc7O)(CC(c7ccc(O)cc7O)(C6)C2)C5)(C4)C3)c(O)c1
InChIInChI=1S/C50H50O10/c51-29-1-6-34(39(56)11-29)44-16-28-17-45(19-44,35-7-2-30(52)12-40(35)57)24-49(18-28,23-44)50-25-46(36-8-3-31(53)13-41(36)58)20-47(26-50,37-9-4-32(54)14-42(37)59)22-48(21-46,27-50)38-10-5-33(55)15-43(38)60/h1-15,28,51-60H,16-27H2
InChIKeyKIVVXCIFXUPLAV-UHFFFAOYSA-N
MW810.94 g/mol
LogP9.08
Rot. Bonds6

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

4-[3-(2,4-dihydroxyphenyl)-5-[3,5,7-tris(2,4-dihydroxyphenyl)-1-adamantyl]-1-adamantyl]benzene-1,3-diol (PubChem CID 87583996) has the molecular formula C50H50O10 and a molecular weight of 810.94 g/mol. Its IUPAC name is 4-[3-(2,4-dihydroxyphenyl)-5-[3,5,7-tris(2,4-dihydroxyphenyl)-1-adamantyl]-1-adamantyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[3-(2,4-dihydroxyphenyl)-5-[3,5,7-tris(2,4-dihydroxyphenyl)-1-adamantyl]-1-adamantyl]benzene-1,3-diol
PubChem CID87583996
Molecular FormulaC50H50O10
Molecular Weight810.94 g/mol
Exact Mass810.34
IUPAC Name4-[3-(2,4-dihydroxyphenyl)-5-[3,5,7-tris(2,4-dihydroxyphenyl)-1-adamantyl]-1-adamantyl]benzene-1,3-diol
SMILESOc1ccc(C23CC4CC(c5ccc(O)cc5O)(C2)CC(C25CC6(c7ccc(O)cc7O)CC(c7ccc(O)cc7O)(CC(c7ccc(O)cc7O)(C6)C2)C5)(C4)C3)c(O)c1
InChIInChI=1S/C50H50O10/c51-29-1-6-34(39(56)11-29)44-16-28-17-45(19-44,35-7-2-30(52)12-40(35)57)24-49(18-28,23-44)50-25-46(36-8-3-31(53)13-41(36)58)20-47(26-50,37-9-4-32(54)14-42(37)59)22-48(21-46,27-50)38-10-5-33(55)15-43(38)60/h1-15,28,51-60H,16-27H2
InChIKeyKIVVXCIFXUPLAV-UHFFFAOYSA-N
XLogP9.08
TPSA202.30 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.94
LogP ≤ 59.08
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dihydroxyphenyl)-5-[3,5,7-tris(2,4-dihydroxyphenyl)-1-adamantyl]-1-adamantyl]benzene-1,3-diol?
The IUPAC name of 4-[3-(2,4-dihydroxyphenyl)-5-[3,5,7-tris(2,4-dihydroxyphenyl)-1-adamantyl]-1-adamantyl]benzene-1,3-diol (CID 87583996) is 4-[3-(2,4-dihydroxyphenyl)-5-[3,5,7-tris(2,4-dihydroxyphenyl)-1-adamantyl]-1-adamantyl]benzene-1,3-diol.
What is the SMILES notation for 4-[3-(2,4-dihydroxyphenyl)-5-[3,5,7-tris(2,4-dihydroxyphenyl)-1-adamantyl]-1-adamantyl]benzene-1,3-diol?
The canonical SMILES for 4-[3-(2,4-dihydroxyphenyl)-5-[3,5,7-tris(2,4-dihydroxyphenyl)-1-adamantyl]-1-adamantyl]benzene-1,3-diol is Oc1ccc(C23CC4CC(c5ccc(O)cc5O)(C2)CC(C25CC6(c7ccc(O)cc7O)CC(c7ccc(O)cc7O)(CC(c7ccc(O)cc7O)(C6)C2)C5)(C4)C3)c(O)c1.
What is the InChIKey of 4-[3-(2,4-dihydroxyphenyl)-5-[3,5,7-tris(2,4-dihydroxyphenyl)-1-adamantyl]-1-adamantyl]benzene-1,3-diol?
The InChIKey is KIVVXCIFXUPLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50O10/c51-29-1-6-34(39(56)11-29)44-16-28-17-45(19-44,35-7-2-30(52)12-40(35)57)24-49(18-28,23-44)50-25-46(36-8-3-31(53)13-41(36)58)20-47(26-50,37-9-4-32(54)14-42(37)59)22-48(21-46,27-50)38-10-5-33(55)15-43(38)60/h1-15,28,51-60H,16-27H2.
What are the key properties of 4-[3-(2,4-dihydroxyphenyl)-5-[3,5,7-tris(2,4-dihydroxyphenyl)-1-adamantyl]-1-adamantyl]benzene-1,3-diol?
4-[3-(2,4-dihydroxyphenyl)-5-[3,5,7-tris(2,4-dihydroxyphenyl)-1-adamantyl]-1-adamantyl]benzene-1,3-diol has a molecular weight of 810.94 g/mol, XLogP of 9.08, 6 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dihydroxyphenyl)-5-[3,5,7-tris(2,4-dihydroxyphenyl)-1-adamantyl]-1-adamantyl]benzene-1,3-diol is sourced from PubChem (CID 87583996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).