[3-[2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetyl]oxy-1-adamantyl] 2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetate

C52H64O8 — CID 126628313

IUPAC[3-[2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetyl]oxy-1-adamantyl] 2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetate
SMILESCCC(c1ccc(C(C)C)cc1)c1cc(C)c(OCC(=O)OC23CC4CC(C2)CC(OC(=O)COc2cc(O)c(C(CC)c5ccc(C(C)C)cc5)cc2C)(C4)C3)cc1O
InChIInChI=1S/C52H64O8/c1-9-41(39-15-11-37(12-16-39)31(3)4)43-19-33(7)47(22-45(43)53)57-28-49(55)59-51-24-35-21-36(25-51)27-52(26-35,30-51)60-50(56)29-58-48-23-46(54)44(20-34(48)8)42(10-2)40-17-13-38(14-18-40)32(5)6/h11-20,22-23,31-32,35-36,41-42,53-54H,9-10,21,24-30H2,1-8H3
InChIKeyMZASBYMXRCTVOM-UHFFFAOYSA-N
MW817.08 g/mol
LogP11.68
Rot. Bonds16

About [3-[2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetyl]oxy-1-adamantyl] 2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetate

[3-[2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetyl]oxy-1-adamantyl] 2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetate (PubChem CID 126628313) has the molecular formula C52H64O8 and a molecular weight of 817.08 g/mol. Its IUPAC name is [3-[2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetyl]oxy-1-adamantyl] 2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetate.

Molecular Properties

Compound Name[3-[2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetyl]oxy-1-adamantyl] 2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetate
PubChem CID126628313
Molecular FormulaC52H64O8
Molecular Weight817.08 g/mol
Exact Mass816.46
IUPAC Name[3-[2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetyl]oxy-1-adamantyl] 2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetate
SMILESCCC(c1ccc(C(C)C)cc1)c1cc(C)c(OCC(=O)OC23CC4CC(C2)CC(OC(=O)COc2cc(O)c(C(CC)c5ccc(C(C)C)cc5)cc2C)(C4)C3)cc1O
InChIInChI=1S/C52H64O8/c1-9-41(39-15-11-37(12-16-39)31(3)4)43-19-33(7)47(22-45(43)53)57-28-49(55)59-51-24-35-21-36(25-51)27-52(26-35,30-51)60-50(56)29-58-48-23-46(54)44(20-34(48)8)42(10-2)40-17-13-38(14-18-40)32(5)6/h11-20,22-23,31-32,35-36,41-42,53-54H,9-10,21,24-30H2,1-8H3
InChIKeyMZASBYMXRCTVOM-UHFFFAOYSA-N
XLogP11.68
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.08
LogP ≤ 511.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetyl]oxy-1-adamantyl] 2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetate?
The IUPAC name of [3-[2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetyl]oxy-1-adamantyl] 2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetate (CID 126628313) is [3-[2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetyl]oxy-1-adamantyl] 2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetate.
What is the SMILES notation for [3-[2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetyl]oxy-1-adamantyl] 2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetate?
The canonical SMILES for [3-[2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetyl]oxy-1-adamantyl] 2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetate is CCC(c1ccc(C(C)C)cc1)c1cc(C)c(OCC(=O)OC23CC4CC(C2)CC(OC(=O)COc2cc(O)c(C(CC)c5ccc(C(C)C)cc5)cc2C)(C4)C3)cc1O.
What is the InChIKey of [3-[2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetyl]oxy-1-adamantyl] 2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetate?
The InChIKey is MZASBYMXRCTVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64O8/c1-9-41(39-15-11-37(12-16-39)31(3)4)43-19-33(7)47(22-45(43)53)57-28-49(55)59-51-24-35-21-36(25-51)27-52(26-35,30-51)60-50(56)29-58-48-23-46(54)44(20-34(48)8)42(10-2)40-17-13-38(14-18-40)32(5)6/h11-20,22-23,31-32,35-36,41-42,53-54H,9-10,21,24-30H2,1-8H3.
What are the key properties of [3-[2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetyl]oxy-1-adamantyl] 2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetate?
[3-[2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetyl]oxy-1-adamantyl] 2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetate has a molecular weight of 817.08 g/mol, XLogP of 11.68, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetyl]oxy-1-adamantyl] 2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetate is sourced from PubChem (CID 126628313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).