1-ethoxyethyl 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate

C24H36O7 — CID 20771683

IUPAC1-ethoxyethyl 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate
SMILESCCOC(C)OC(=O)C(C)(C)C1C(=O)OC(=O)C1C(C)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H36O7/c1-6-28-14(3)29-22(27)23(4,5)19-18(20(25)30-21(19)26)13(2)31-24-10-15-7-16(11-24)9-17(8-15)12-24/h13-19H,6-12H2,1-5H3
InChIKeyYOLZORUUDRIJRG-UHFFFAOYSA-N
MW436.55 g/mol
LogP3.63
Rot. Bonds8

About 1-ethoxyethyl 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate

1-ethoxyethyl 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate (PubChem CID 20771683) has the molecular formula C24H36O7 and a molecular weight of 436.55 g/mol. Its IUPAC name is 1-ethoxyethyl 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Name1-ethoxyethyl 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate
PubChem CID20771683
Molecular FormulaC24H36O7
Molecular Weight436.55 g/mol
Exact Mass436.25
IUPAC Name1-ethoxyethyl 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate
SMILESCCOC(C)OC(=O)C(C)(C)C1C(=O)OC(=O)C1C(C)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H36O7/c1-6-28-14(3)29-22(27)23(4,5)19-18(20(25)30-21(19)26)13(2)31-24-10-15-7-16(11-24)9-17(8-15)12-24/h13-19H,6-12H2,1-5H3
InChIKeyYOLZORUUDRIJRG-UHFFFAOYSA-N
XLogP3.63
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2,2-dimethylbutanoate
CID 90180568
4-O-(1-adamantylmethyl) 1-O-(1-ethoxyethyl) 2-ethyl-2-methylbutanedioate
CID 22090266
ethyl 3-(1-adamantyl)-2-hydroxy-2-methylbutanoate
CID 79308018
1-ethoxyethyl 3-acetyloxyadamantane-1-carboxylate
CID 22895666
4-O-[3-(1-ethoxyethoxycarbonyl)-1-adamantyl] 1-O-(1-ethoxyethyl) 2,3-dimethylbutanedioate
CID 22090270
1-adamantyl 2,2-dimethylbutaneperoxoate
CID 88588849
1-(1-adamantyloxy)ethyl 3-(2,2-difluorobutanoyloxy)adamantane-1-carboxylate
CID 89089903
1-ethoxyethyl 3-hydroxyadamantane-1-carboxylate
CID 22895668
[5-(1-ethoxyethoxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
CID 161143212
1-[(2R)-3-methylbutan-2-yl]oxyadamantane
CID 71229319
[9-(1-ethoxyethoxy)-10-oxospiro[7,11-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
CID 130374827
1-(1-adamantyloxy)ethyl 2-(acetyloxymethyl)prop-2-enoate
CID 58757973

Frequently Asked Questions

What is the IUPAC name of 1-ethoxyethyl 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate?
The IUPAC name of 1-ethoxyethyl 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate (CID 20771683) is 1-ethoxyethyl 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate.
What is the SMILES notation for 1-ethoxyethyl 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate?
The canonical SMILES for 1-ethoxyethyl 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate is CCOC(C)OC(=O)C(C)(C)C1C(=O)OC(=O)C1C(C)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-ethoxyethyl 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate?
The InChIKey is YOLZORUUDRIJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O7/c1-6-28-14(3)29-22(27)23(4,5)19-18(20(25)30-21(19)26)13(2)31-24-10-15-7-16(11-24)9-17(8-15)12-24/h13-19H,6-12H2,1-5H3.
What are the key properties of 1-ethoxyethyl 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate?
1-ethoxyethyl 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate has a molecular weight of 436.55 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethyl 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate is sourced from PubChem (CID 20771683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).