[2-[[2,4-dihydroxy-3,5-bis(hydroxymethyl)phenyl]methoxy]-1-phenylethyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate

C34H44O9 — CID 118042308

IUPAC[2-[[2,4-dihydroxy-3,5-bis(hydroxymethyl)phenyl]methoxy]-1-phenylethyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
SMILESCCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(COCc1cc(CO)c(O)c(CO)c1O)c1ccccc1)(C3)C2
InChIInChI=1S/C34H44O9/c1-4-32(2,3)30(39)43-34-14-21-10-22(15-34)13-33(12-21,20-34)31(40)42-27(23-8-6-5-7-9-23)19-41-18-25-11-24(16-35)28(37)26(17-36)29(25)38/h5-9,11,21-22,27,35-38H,4,10,12-20H2,1-3H3
InChIKeyHZWFNEPCPZWJFT-UHFFFAOYSA-N
MW596.72 g/mol
LogP5.20
Rot. Bonds12

About [2-[[2,4-dihydroxy-3,5-bis(hydroxymethyl)phenyl]methoxy]-1-phenylethyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate

[2-[[2,4-dihydroxy-3,5-bis(hydroxymethyl)phenyl]methoxy]-1-phenylethyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate (PubChem CID 118042308) has the molecular formula C34H44O9 and a molecular weight of 596.72 g/mol. Its IUPAC name is [2-[[2,4-dihydroxy-3,5-bis(hydroxymethyl)phenyl]methoxy]-1-phenylethyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[[2,4-dihydroxy-3,5-bis(hydroxymethyl)phenyl]methoxy]-1-phenylethyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
PubChem CID118042308
Molecular FormulaC34H44O9
Molecular Weight596.72 g/mol
Exact Mass596.30
IUPAC Name[2-[[2,4-dihydroxy-3,5-bis(hydroxymethyl)phenyl]methoxy]-1-phenylethyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
SMILESCCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(COCc1cc(CO)c(O)c(CO)c1O)c1ccccc1)(C3)C2
InChIInChI=1S/C34H44O9/c1-4-32(2,3)30(39)43-34-14-21-10-22(15-34)13-33(12-21,20-34)31(40)42-27(23-8-6-5-7-9-23)19-41-18-25-11-24(16-35)28(37)26(17-36)29(25)38/h5-9,11,21-22,27,35-38H,4,10,12-20H2,1-3H3
InChIKeyHZWFNEPCPZWJFT-UHFFFAOYSA-N
XLogP5.20
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.72
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [2-[[2,4-dihydroxy-3,5-bis(hydroxymethyl)phenyl]methoxy]-1-phenylethyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate 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

[[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 154601293
[3,3-dimethyl-1-(2-methylpropoxy)butyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 118100481
3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);5-phenyldibenzothiophen-5-ium
CID 165043415
[4,4-difluoro-3-(trifluoromethyl)pentyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 176774433
[2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]-2-oxoethyl] 3-hydroxybenzoate
CID 58165659
2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 159808114
3-(adamantane-1-carbonyloxy)-3-phenylpropanoic acid
CID 122607648
2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 91553912
2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-3,5-dimethylphenyl) 2,2-dimethylbutanoate;2-methylbutan-2-yl 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 159695037
3-(adamantane-1-carbonyloxy)-3-phenylpropanoate
CID 140784123
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
[3,5-bis(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 159704404

Frequently Asked Questions

What is the IUPAC name of [2-[[2,4-dihydroxy-3,5-bis(hydroxymethyl)phenyl]methoxy]-1-phenylethyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate?
The IUPAC name of [2-[[2,4-dihydroxy-3,5-bis(hydroxymethyl)phenyl]methoxy]-1-phenylethyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate (CID 118042308) is [2-[[2,4-dihydroxy-3,5-bis(hydroxymethyl)phenyl]methoxy]-1-phenylethyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate.
What is the SMILES notation for [2-[[2,4-dihydroxy-3,5-bis(hydroxymethyl)phenyl]methoxy]-1-phenylethyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate?
The canonical SMILES for [2-[[2,4-dihydroxy-3,5-bis(hydroxymethyl)phenyl]methoxy]-1-phenylethyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate is CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(COCc1cc(CO)c(O)c(CO)c1O)c1ccccc1)(C3)C2.
What is the InChIKey of [2-[[2,4-dihydroxy-3,5-bis(hydroxymethyl)phenyl]methoxy]-1-phenylethyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate?
The InChIKey is HZWFNEPCPZWJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44O9/c1-4-32(2,3)30(39)43-34-14-21-10-22(15-34)13-33(12-21,20-34)31(40)42-27(23-8-6-5-7-9-23)19-41-18-25-11-24(16-35)28(37)26(17-36)29(25)38/h5-9,11,21-22,27,35-38H,4,10,12-20H2,1-3H3.
What are the key properties of [2-[[2,4-dihydroxy-3,5-bis(hydroxymethyl)phenyl]methoxy]-1-phenylethyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate?
[2-[[2,4-dihydroxy-3,5-bis(hydroxymethyl)phenyl]methoxy]-1-phenylethyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate has a molecular weight of 596.72 g/mol, XLogP of 5.20, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2,4-dihydroxy-3,5-bis(hydroxymethyl)phenyl]methoxy]-1-phenylethyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 118042308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).