[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3,5-dimethylphenyl]-2-adamantyl]-2,6-dimethylphenoxy]propyl] prop-2-enoate

C38H48O8 — CID 59459900

IUPAC[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3,5-dimethylphenyl]-2-adamantyl]-2,6-dimethylphenoxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COc1c(C)cc(C2(c3cc(C)c(OCC(O)COC(=O)C=C)c(C)c3)C3CC4CC(C3)CC2C4)cc1C
InChIInChI=1S/C38H48O8/c1-7-34(41)43-18-32(39)20-45-36-22(3)9-28(10-23(36)4)38(30-14-26-13-27(16-30)17-31(38)15-26)29-11-24(5)37(25(6)12-29)46-21-33(40)19-44-35(42)8-2/h7-12,26-27,30-33,39-40H,1-2,13-21H2,3-6H3
InChIKeyJSIGXYWVIRNAPA-UHFFFAOYSA-N
MW632.79 g/mol
LogP5.60
Rot. Bonds14

About [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3,5-dimethylphenyl]-2-adamantyl]-2,6-dimethylphenoxy]propyl] prop-2-enoate

[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3,5-dimethylphenyl]-2-adamantyl]-2,6-dimethylphenoxy]propyl] prop-2-enoate (PubChem CID 59459900) has the molecular formula C38H48O8 and a molecular weight of 632.79 g/mol. Its IUPAC name is [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3,5-dimethylphenyl]-2-adamantyl]-2,6-dimethylphenoxy]propyl] prop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3,5-dimethylphenyl]-2-adamantyl]-2,6-dimethylphenoxy]propyl] prop-2-enoate
PubChem CID59459900
Molecular FormulaC38H48O8
Molecular Weight632.79 g/mol
Exact Mass632.33
IUPAC Name[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3,5-dimethylphenyl]-2-adamantyl]-2,6-dimethylphenoxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COc1c(C)cc(C2(c3cc(C)c(OCC(O)COC(=O)C=C)c(C)c3)C3CC4CC(C3)CC2C4)cc1C
InChIInChI=1S/C38H48O8/c1-7-34(41)43-18-32(39)20-45-36-22(3)9-28(10-23(36)4)38(30-14-26-13-27(16-30)17-31(38)15-26)29-11-24(5)37(25(6)12-29)46-21-33(40)19-44-35(42)8-2/h7-12,26-27,30-33,39-40H,1-2,13-21H2,3-6H3
InChIKeyJSIGXYWVIRNAPA-UHFFFAOYSA-N
XLogP5.60
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.79
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3,5-dimethylphenyl]-2-adamantyl]-2,6-dimethylphenoxy]propyl] prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 15284
CID 15284
CID 92212
CID 92212
CID 15521397
CID 15521397
CID 24936209
CID 24936209
CID 2733653
CID 2733653
CID 10227224
CID 10227224
CID 44455867
CID 44455867
CID 46830623
CID 46830623
CID 46830625
CID 46830625
CID 46834946
CID 46834946
CID 625381
CID 625381
CID 3018311
CID 3018311

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3,5-dimethylphenyl]-2-adamantyl]-2,6-dimethylphenoxy]propyl] prop-2-enoate?
The IUPAC name of [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3,5-dimethylphenyl]-2-adamantyl]-2,6-dimethylphenoxy]propyl] prop-2-enoate (CID 59459900) is [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3,5-dimethylphenyl]-2-adamantyl]-2,6-dimethylphenoxy]propyl] prop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3,5-dimethylphenyl]-2-adamantyl]-2,6-dimethylphenoxy]propyl] prop-2-enoate?
The canonical SMILES for [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3,5-dimethylphenyl]-2-adamantyl]-2,6-dimethylphenoxy]propyl] prop-2-enoate is C=CC(=O)OCC(O)COc1c(C)cc(C2(c3cc(C)c(OCC(O)COC(=O)C=C)c(C)c3)C3CC4CC(C3)CC2C4)cc1C.
What is the InChIKey of [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3,5-dimethylphenyl]-2-adamantyl]-2,6-dimethylphenoxy]propyl] prop-2-enoate?
The InChIKey is JSIGXYWVIRNAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48O8/c1-7-34(41)43-18-32(39)20-45-36-22(3)9-28(10-23(36)4)38(30-14-26-13-27(16-30)17-31(38)15-26)29-11-24(5)37(25(6)12-29)46-21-33(40)19-44-35(42)8-2/h7-12,26-27,30-33,39-40H,1-2,13-21H2,3-6H3.
What are the key properties of [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3,5-dimethylphenyl]-2-adamantyl]-2,6-dimethylphenoxy]propyl] prop-2-enoate?
[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3,5-dimethylphenyl]-2-adamantyl]-2,6-dimethylphenoxy]propyl] prop-2-enoate has a molecular weight of 632.79 g/mol, XLogP of 5.60, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3,5-dimethylphenyl]-2-adamantyl]-2,6-dimethylphenoxy]propyl] prop-2-enoate is sourced from PubChem (CID 59459900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).