2-adamantyloxymethyl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylprop-2-enoate

C65H88O20 — CID 158703331

IUPAC2-adamantyloxymethyl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.C=C(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.C=C(C)C(=O)OC1CCOC1=O.C=C(C)C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2.C=C(C)C(=O)OCOC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H22O3.C14H16O6.C14H20O4.C14H20O3.C8H10O4/c1-9(2)15(16)18-8-17-14-12-4-10-3-11(6-12)7-13(14)5-10;1-6(2)13(16)18-5-10(15)19-11-7-3-8-9(4-7)14(17)20-12(8)11;1-9(2)11(15)18-14-5-10-3-12(16,7-14)6-13(17,4-10)8-14;1-9(2)12(15)17-14-6-10-3-11(7-14)5-13(16,4-10)8-14;1-5(2)7(9)12-6-3-4-11-8(6)10/h10-14H,1,3-8H2,2H3;7-9,11-12H,1,3-5H2,2H3;10,16-17H,1,3-8H2,2H3;10-11,16H,1,3-8H2,2H3;6H,1,3-4H2,2H3
InChIKeyIHUWXWOTGLARLX-UHFFFAOYSA-N
MW1189.40 g/mol
LogP7.42
Rot. Bonds14

About 2-adamantyloxymethyl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylprop-2-enoate

2-adamantyloxymethyl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylprop-2-enoate (PubChem CID 158703331) has the molecular formula C65H88O20 and a molecular weight of 1189.40 g/mol. Its IUPAC name is 2-adamantyloxymethyl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-adamantyloxymethyl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylprop-2-enoate
PubChem CID158703331
Molecular FormulaC65H88O20
Molecular Weight1189.40 g/mol
Exact Mass1188.59
IUPAC Name2-adamantyloxymethyl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.C=C(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.C=C(C)C(=O)OC1CCOC1=O.C=C(C)C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2.C=C(C)C(=O)OCOC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H22O3.C14H16O6.C14H20O4.C14H20O3.C8H10O4/c1-9(2)15(16)18-8-17-14-12-4-10-3-11(6-12)7-13(14)5-10;1-6(2)13(16)18-5-10(15)19-11-7-3-8-9(4-7)14(17)20-12(8)11;1-9(2)11(15)18-14-5-10-3-12(16,7-14)6-13(17,4-10)8-14;1-9(2)12(15)17-14-6-10-3-11(7-14)5-13(16,4-10)8-14;1-5(2)7(9)12-6-3-4-11-8(6)10/h10-14H,1,3-8H2,2H3;7-9,11-12H,1,3-5H2,2H3;10,16-17H,1,3-8H2,2H3;10-11,16H,1,3-8H2,2H3;6H,1,3-4H2,2H3
InChIKeyIHUWXWOTGLARLX-UHFFFAOYSA-N
XLogP7.42
TPSA280.32 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001189.40
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-adamantyloxymethyl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylpropanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate
CID 158237074
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) prop-2-enoate;[2-oxo-2-(2-oxooxolan-3-yl)oxyethyl] 2-methylprop-2-enoate;[2-oxo-2-(2-oxooxolan-3-yl)oxyethyl] prop-2-enoate
CID 162215110
(3-hydroxy-1-adamantyl) 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2-methylbutanoate
CID 90731395
[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
CID 159487622
(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 161219407
tris((2-ethyl-1-adamantyl) 2,2-dimethylbutanoate);[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;tetrakis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(2-methyl-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis([2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate);[2-oxo-2-(2-oxooxolan-3-yl)oxyethyl] 2,2-dimethylbutanoate
CID 157352860
(3-hydroxy-1-adamantyl) 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 90747354
2-adamantylmethoxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 158215340
4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 159483804
2,2-difluoropropanoic acid;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl]oxy]acetate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[(3,5-dihydroxy-1-adamantyl)oxy]acetate;triphenylsulfanium
CID 159541953
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
CID 157241948
bis(2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyloxy]ethyl 2,2-dimethylbutanoate);(1-ethylcyclohexyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 158113025

Frequently Asked Questions

What is the IUPAC name of 2-adamantyloxymethyl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylprop-2-enoate?
The IUPAC name of 2-adamantyloxymethyl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylprop-2-enoate (CID 158703331) is 2-adamantyloxymethyl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylprop-2-enoate.
What is the SMILES notation for 2-adamantyloxymethyl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylprop-2-enoate?
The canonical SMILES for 2-adamantyloxymethyl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.C=C(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.C=C(C)C(=O)OC1CCOC1=O.C=C(C)C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2.C=C(C)C(=O)OCOC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-adamantyloxymethyl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylprop-2-enoate?
The InChIKey is IHUWXWOTGLARLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3.C14H16O6.C14H20O4.C14H20O3.C8H10O4/c1-9(2)15(16)18-8-17-14-12-4-10-3-11(6-12)7-13(14)5-10;1-6(2)13(16)18-5-10(15)19-11-7-3-8-9(4-7)14(17)20-12(8)11;1-9(2)11(15)18-14-5-10-3-12(16,7-14)6-13(17,4-10)8-14;1-9(2)12(15)17-14-6-10-3-11(7-14)5-13(16,4-10)8-14;1-5(2)7(9)12-6-3-4-11-8(6)10/h10-14H,1,3-8H2,2H3;7-9,11-12H,1,3-5H2,2H3;10,16-17H,1,3-8H2,2H3;10-11,16H,1,3-8H2,2H3;6H,1,3-4H2,2H3.
What are the key properties of 2-adamantyloxymethyl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylprop-2-enoate?
2-adamantyloxymethyl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylprop-2-enoate has a molecular weight of 1189.40 g/mol, XLogP of 7.42, 14 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyloxymethyl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 158703331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).