[3,5-bis[2-(oxiran-2-yl)ethoxy]-1-adamantyl] prop-2-enoate

C21H30O6 — CID 141216737

IUPAC[3,5-bis[2-(oxiran-2-yl)ethoxy]-1-adamantyl] prop-2-enoate
SMILESC=CC(=O)OC12CC3CC(OCCC4CO4)(CC(OCCC4CO4)(C3)C1)C2
InChIInChI=1S/C21H30O6/c1-2-18(22)27-21-9-15-7-19(13-21,25-5-3-16-10-23-16)12-20(8-15,14-21)26-6-4-17-11-24-17/h2,15-17H,1,3-14H2
InChIKeyWQQSUHWGINZISI-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.54
Rot. Bonds10

About [3,5-bis[2-(oxiran-2-yl)ethoxy]-1-adamantyl] prop-2-enoate

[3,5-bis[2-(oxiran-2-yl)ethoxy]-1-adamantyl] prop-2-enoate (PubChem CID 141216737) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is [3,5-bis[2-(oxiran-2-yl)ethoxy]-1-adamantyl] prop-2-enoate.

Molecular Properties

Compound Name[3,5-bis[2-(oxiran-2-yl)ethoxy]-1-adamantyl] prop-2-enoate
PubChem CID141216737
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name[3,5-bis[2-(oxiran-2-yl)ethoxy]-1-adamantyl] prop-2-enoate
SMILESC=CC(=O)OC12CC3CC(OCCC4CO4)(CC(OCCC4CO4)(C3)C1)C2
InChIInChI=1S/C21H30O6/c1-2-18(22)27-21-9-15-7-19(13-21,25-5-3-16-10-23-16)12-20(8-15,14-21)26-6-4-17-11-24-17/h2,15-17H,1,3-14H2
InChIKeyWQQSUHWGINZISI-UHFFFAOYSA-N
XLogP2.54
TPSA69.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3,5-bis[2-(oxiran-2-yl)ethoxy]-1-adamantyl] 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

[3,5-bis(2-hydroxyethoxy)-1-adamantyl] prop-2-enoate
CID 70171220
(3-buta-1,3-dien-2-yloxy-5-prop-2-enoyloxy-1-adamantyl) prop-2-enoate
CID 88927997
[3-(methylsulfanylmethoxy)-1-adamantyl] prop-2-enoate
CID 69220287
2-[[3,5-bis(oxiran-2-ylmethoxy)-1-adamantyl]oxymethyl]oxirane
CID 23113216
1-bicyclo[2.2.1]heptanyl prop-2-enoate;methyl prop-2-enoate
CID 175853176
[3-(2-fluoroacetyl)oxy-1-adamantyl] prop-2-enoate
CID 88577519
[3-(cyclohexyloxymethoxy)-1-adamantyl] prop-2-enoate
CID 59202575
butyl 3-hydroxy-5-prop-2-enoyloxyadamantane-1-carboxylate
CID 22986505
1-adamantyl prop-2-enoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 175435402
1-bicyclo[3.3.2]decanyl prop-2-enoate
CID 164546503
1-bicyclo[7.2.1]dodecanyl prop-2-enoate
CID 169221867
2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 122216436

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[2-(oxiran-2-yl)ethoxy]-1-adamantyl] prop-2-enoate?
The IUPAC name of [3,5-bis[2-(oxiran-2-yl)ethoxy]-1-adamantyl] prop-2-enoate (CID 141216737) is [3,5-bis[2-(oxiran-2-yl)ethoxy]-1-adamantyl] prop-2-enoate.
What is the SMILES notation for [3,5-bis[2-(oxiran-2-yl)ethoxy]-1-adamantyl] prop-2-enoate?
The canonical SMILES for [3,5-bis[2-(oxiran-2-yl)ethoxy]-1-adamantyl] prop-2-enoate is C=CC(=O)OC12CC3CC(OCCC4CO4)(CC(OCCC4CO4)(C3)C1)C2.
What is the InChIKey of [3,5-bis[2-(oxiran-2-yl)ethoxy]-1-adamantyl] prop-2-enoate?
The InChIKey is WQQSUHWGINZISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O6/c1-2-18(22)27-21-9-15-7-19(13-21,25-5-3-16-10-23-16)12-20(8-15,14-21)26-6-4-17-11-24-17/h2,15-17H,1,3-14H2.
What are the key properties of [3,5-bis[2-(oxiran-2-yl)ethoxy]-1-adamantyl] prop-2-enoate?
[3,5-bis[2-(oxiran-2-yl)ethoxy]-1-adamantyl] prop-2-enoate has a molecular weight of 378.47 g/mol, XLogP of 2.54, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[2-(oxiran-2-yl)ethoxy]-1-adamantyl] prop-2-enoate is sourced from PubChem (CID 141216737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).