[3-[1-amino-2-(cyclohexyloxymethoxy)-2-oxoethoxy]-1-adamantyl] (E)-3-hydroxy-3-iodo-2-methylprop-2-enoate

C23H34INO7 — CID 143331498

IUPAC[3-[1-amino-2-(cyclohexyloxymethoxy)-2-oxoethoxy]-1-adamantyl] (E)-3-hydroxy-3-iodo-2-methylprop-2-enoate
SMILESC/C(C(=O)OC12CC3CC(C1)CC(OC(N)C(=O)OCOC1CCCCC1)(C3)C2)=C(/O)I
InChIInChI=1S/C23H34INO7/c1-14(18(24)26)20(27)32-23-10-15-7-16(11-23)9-22(8-15,12-23)31-19(25)21(28)30-13-29-17-5-3-2-4-6-17/h15-17,19,26H,2-13,25H2,1H3/b18-14-
InChIKeyVCEFEBRNICEEFN-JXAWBTAJSA-N
MW563.43 g/mol
LogP4.00
Rot. Bonds8

About [3-[1-amino-2-(cyclohexyloxymethoxy)-2-oxoethoxy]-1-adamantyl] (E)-3-hydroxy-3-iodo-2-methylprop-2-enoate

[3-[1-amino-2-(cyclohexyloxymethoxy)-2-oxoethoxy]-1-adamantyl] (E)-3-hydroxy-3-iodo-2-methylprop-2-enoate (PubChem CID 143331498) has the molecular formula C23H34INO7 and a molecular weight of 563.43 g/mol. Its IUPAC name is [3-[1-amino-2-(cyclohexyloxymethoxy)-2-oxoethoxy]-1-adamantyl] (E)-3-hydroxy-3-iodo-2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[1-amino-2-(cyclohexyloxymethoxy)-2-oxoethoxy]-1-adamantyl] (E)-3-hydroxy-3-iodo-2-methylprop-2-enoate
PubChem CID143331498
Molecular FormulaC23H34INO7
Molecular Weight563.43 g/mol
Exact Mass563.14
IUPAC Name[3-[1-amino-2-(cyclohexyloxymethoxy)-2-oxoethoxy]-1-adamantyl] (E)-3-hydroxy-3-iodo-2-methylprop-2-enoate
SMILESC/C(C(=O)OC12CC3CC(C1)CC(OC(N)C(=O)OCOC1CCCCC1)(C3)C2)=C(/O)I
InChIInChI=1S/C23H34INO7/c1-14(18(24)26)20(27)32-23-10-15-7-16(11-23)9-22(8-15,12-23)31-19(25)21(28)30-13-29-17-5-3-2-4-6-17/h15-17,19,26H,2-13,25H2,1H3/b18-14-
InChIKeyVCEFEBRNICEEFN-JXAWBTAJSA-N
XLogP4.00
TPSA117.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.43
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-[1-amino-2-(cyclohexyloxymethoxy)-2-oxoethoxy]-1-adamantyl] (E)-3-hydroxy-3-iodo-2-methylprop-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

[3-[1-(cyclohexyloxymethoxy)-1-oxopropan-2-yl]oxy-1-adamantyl] 2-methylprop-2-enoate;methane
CID 158331026
[3-(cyclohexyloxymethoxy)-1-adamantyl] prop-2-enoate
CID 59202575
[3-(4-aminobutan-2-yloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 126502506
[(5S,7R)-3-[2-(1-cyclohexyloxyethoxy)-2-oxoethyl]-1-adamantyl] 2-methylprop-2-enoate
CID 102589198
2-O-(1-adamantyl) 1-O-cyclohexyl oxalate
CID 57291435
3-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxy]butylazanium
CID 140768698
1-(1-adamantyl)-2-cyclobutyloxyethanamine
CID 62142148
bis(cyclohexyloxymethyl) 1-(2-methylprop-2-enoyloxy)tricyclo[4.3.1.03,8]decane-4,6-dicarboxylate
CID 59189171
[3-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate
CID 58887213
[(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate
CID 146177999
1-adamantylmethyl 2-cyclohexyloxyacetate
CID 159978550
cycloheptyloxymethyl 2-methylprop-2-enoate;cyclohexylmethoxymethyl 2-methylprop-2-enoate;cyclopentylmethoxymethyl 2-methylprop-2-enoate;(2-methyl-2-adamantyl)methoxymethyl 2-methylprop-2-enoate
CID 159774574

Frequently Asked Questions

What is the IUPAC name of [3-[1-amino-2-(cyclohexyloxymethoxy)-2-oxoethoxy]-1-adamantyl] (E)-3-hydroxy-3-iodo-2-methylprop-2-enoate?
The IUPAC name of [3-[1-amino-2-(cyclohexyloxymethoxy)-2-oxoethoxy]-1-adamantyl] (E)-3-hydroxy-3-iodo-2-methylprop-2-enoate (CID 143331498) is [3-[1-amino-2-(cyclohexyloxymethoxy)-2-oxoethoxy]-1-adamantyl] (E)-3-hydroxy-3-iodo-2-methylprop-2-enoate.
What is the SMILES notation for [3-[1-amino-2-(cyclohexyloxymethoxy)-2-oxoethoxy]-1-adamantyl] (E)-3-hydroxy-3-iodo-2-methylprop-2-enoate?
The canonical SMILES for [3-[1-amino-2-(cyclohexyloxymethoxy)-2-oxoethoxy]-1-adamantyl] (E)-3-hydroxy-3-iodo-2-methylprop-2-enoate is C/C(C(=O)OC12CC3CC(C1)CC(OC(N)C(=O)OCOC1CCCCC1)(C3)C2)=C(/O)I.
What is the InChIKey of [3-[1-amino-2-(cyclohexyloxymethoxy)-2-oxoethoxy]-1-adamantyl] (E)-3-hydroxy-3-iodo-2-methylprop-2-enoate?
The InChIKey is VCEFEBRNICEEFN-JXAWBTAJSA-N. The full InChI is InChI=1S/C23H34INO7/c1-14(18(24)26)20(27)32-23-10-15-7-16(11-23)9-22(8-15,12-23)31-19(25)21(28)30-13-29-17-5-3-2-4-6-17/h15-17,19,26H,2-13,25H2,1H3/b18-14-.
What are the key properties of [3-[1-amino-2-(cyclohexyloxymethoxy)-2-oxoethoxy]-1-adamantyl] (E)-3-hydroxy-3-iodo-2-methylprop-2-enoate?
[3-[1-amino-2-(cyclohexyloxymethoxy)-2-oxoethoxy]-1-adamantyl] (E)-3-hydroxy-3-iodo-2-methylprop-2-enoate has a molecular weight of 563.43 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-amino-2-(cyclohexyloxymethoxy)-2-oxoethoxy]-1-adamantyl] (E)-3-hydroxy-3-iodo-2-methylprop-2-enoate is sourced from PubChem (CID 143331498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).