2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2-methylprop-2-enoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate

C52H68O20 — CID 158446755

IUPAC2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2-methylprop-2-enoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OCC(=O)OC12CC3CC(C1)OC(=O)C(C3)C2.C=C(C)C(=O)OCCOC(=O)COC12CC3CC(C1)OC(=O)C(C3)C2.C=C(C)C(=O)OCCOC12CC3CC(C1)OC(=O)C(C3)C2
InChIInChI=1S/C18H22O8.C18H24O7.C16H22O5/c1-10(2)16(21)24-8-14(19)23-9-15(20)26-18-5-11-3-12(6-18)17(22)25-13(4-11)7-18;1-11(2)16(20)23-4-3-22-15(19)10-24-18-7-12-5-13(8-18)17(21)25-14(6-12)9-18;1-10(2)14(17)19-3-4-20-16-7-11-5-12(8-16)15(18)21-13(6-11)9-16/h11-13H,1,3-9H2,2H3;12-14H,1,3-10H2,2H3;11-13H,1,3-9H2,2H3
InChIKeyHDMGLHDLYKLVNW-UHFFFAOYSA-N
MW1013.10 g/mol
LogP4.60
Rot. Bonds18

About 2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2-methylprop-2-enoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate

2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2-methylprop-2-enoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate (PubChem CID 158446755) has the molecular formula C52H68O20 and a molecular weight of 1013.10 g/mol. Its IUPAC name is 2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2-methylprop-2-enoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2-methylprop-2-enoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate
PubChem CID158446755
Molecular FormulaC52H68O20
Molecular Weight1013.10 g/mol
Exact Mass1012.43
IUPAC Name2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2-methylprop-2-enoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OCC(=O)OC12CC3CC(C1)OC(=O)C(C3)C2.C=C(C)C(=O)OCCOC(=O)COC12CC3CC(C1)OC(=O)C(C3)C2.C=C(C)C(=O)OCCOC12CC3CC(C1)OC(=O)C(C3)C2
InChIInChI=1S/C18H22O8.C18H24O7.C16H22O5/c1-10(2)16(21)24-8-14(19)23-9-15(20)26-18-5-11-3-12(6-18)17(22)25-13(4-11)7-18;1-11(2)16(20)23-4-3-22-15(19)10-24-18-7-12-5-13(8-18)17(21)25-14(6-12)9-18;1-10(2)14(17)19-3-4-20-16-7-11-5-12(8-16)15(18)21-13(6-11)9-16/h11-13H,1,3-9H2,2H3;12-14H,1,3-10H2,2H3;11-13H,1,3-9H2,2H3
InChIKeyHDMGLHDLYKLVNW-UHFFFAOYSA-N
XLogP4.60
TPSA255.16 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.10
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2-methylprop-2-enoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

1-[2-(3-oxobut-1-en-2-yloxy)ethoxy]-4-oxatricyclo[4.3.1.13,8]undecan-5-one
CID 141244264
[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate
CID 159786177
2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 134171363
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxymethyl 2-bromoacetate
CID 88899734
1-ethenyl-2-(1-ethoxyethoxy)benzene;1-ethenyl-3-(1-ethoxyethoxy)benzene;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2-methylprop-2-enoate
CID 167577946
4-O-(1-adamantyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 90440465
[1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 121355182
[2-(methoxymethoxy)-2-oxoethyl] 2-methylprop-2-enoate;methoxymethyl 2-methylprop-2-enoate;(2-methoxy-2-oxoethyl) 2-methylprop-2-enoate;tris(4-oxatricyclo[4.3.1.13,8]undecan-5-one)
CID 159667781
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-morpholin-4-ium-4-ylacetate
CID 168744069
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxymethyl 2,2-dimethylbutanoate
CID 90180567
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-(2-bromobutanoyloxy)butanoate
CID 88899775
[2-[2-[2-(1-adamantyl)propan-2-yloxy]ethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58106017

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2-methylprop-2-enoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2-methylprop-2-enoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate (CID 158446755) is 2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2-methylprop-2-enoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2-methylprop-2-enoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2-methylprop-2-enoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)OCC(=O)OC12CC3CC(C1)OC(=O)C(C3)C2.C=C(C)C(=O)OCCOC(=O)COC12CC3CC(C1)OC(=O)C(C3)C2.C=C(C)C(=O)OCCOC12CC3CC(C1)OC(=O)C(C3)C2.
What is the InChIKey of 2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2-methylprop-2-enoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate?
The InChIKey is HDMGLHDLYKLVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O8.C18H24O7.C16H22O5/c1-10(2)16(21)24-8-14(19)23-9-15(20)26-18-5-11-3-12(6-18)17(22)25-13(4-11)7-18;1-11(2)16(20)23-4-3-22-15(19)10-24-18-7-12-5-13(8-18)17(21)25-14(6-12)9-18;1-10(2)14(17)19-3-4-20-16-7-11-5-12(8-16)15(18)21-13(6-11)9-16/h11-13H,1,3-9H2,2H3;12-14H,1,3-10H2,2H3;11-13H,1,3-9H2,2H3.
What are the key properties of 2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2-methylprop-2-enoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate?
2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2-methylprop-2-enoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate has a molecular weight of 1013.10 g/mol, XLogP of 4.60, 18 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2-methylprop-2-enoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 158446755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).