1-O-[1-(2-methylprop-2-enoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanedioate

C18H22O8 — CID 89206017

IUPAC1-O-[1-(2-methylprop-2-enoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanedioate
SMILESC=C(C)C(=O)OC(C)OC(=O)C(C)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C18H22O8/c1-7(2)15(19)23-9(4)24-16(20)8(3)17(21)25-13-10-5-11-12(6-10)18(22)26-14(11)13/h8-14H,1,5-6H2,2-4H3
InChIKeyKADVCVOJFZYWLD-UHFFFAOYSA-N
MW366.37 g/mol
LogP1.12
Rot. Bonds6

About 1-O-[1-(2-methylprop-2-enoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanedioate

1-O-[1-(2-methylprop-2-enoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanedioate (PubChem CID 89206017) has the molecular formula C18H22O8 and a molecular weight of 366.37 g/mol. Its IUPAC name is 1-O-[1-(2-methylprop-2-enoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanedioate.

Molecular Properties

Compound Name1-O-[1-(2-methylprop-2-enoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanedioate
PubChem CID89206017
Molecular FormulaC18H22O8
Molecular Weight366.37 g/mol
Exact Mass366.13
IUPAC Name1-O-[1-(2-methylprop-2-enoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanedioate
SMILESC=C(C)C(=O)OC(C)OC(=O)C(C)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C18H22O8/c1-7(2)15(19)23-9(4)24-16(20)8(3)17(21)25-13-10-5-11-12(6-10)18(22)26-14(11)13/h8-14H,1,5-6H2,2-4H3
InChIKeyKADVCVOJFZYWLD-UHFFFAOYSA-N
XLogP1.12
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 67990971
1-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[1-(2-methylprop-2-enoyloxy)ethyl] 2-methylpropanedioate
CID 89004952
boranuide;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 158813455
ethyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 157479677
[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylidenebutanoate
CID 122605939
(1-tert-butylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 170853355
(2-methyl-6-oxo-2-adamantyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 160553132
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(2-methylpropanoyloxy)propanoate
CID 71205229
2-(2-methylprop-2-enoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 101452414
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-dimethyl-1-(2-methylpropyl)cyclopropane-1-carboxylate
CID 163686793
1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonic acid
CID 88573674
2-(2-oxopropoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 167571291

Frequently Asked Questions

What is the IUPAC name of 1-O-[1-(2-methylprop-2-enoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanedioate?
The IUPAC name of 1-O-[1-(2-methylprop-2-enoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanedioate (CID 89206017) is 1-O-[1-(2-methylprop-2-enoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanedioate.
What is the SMILES notation for 1-O-[1-(2-methylprop-2-enoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanedioate?
The canonical SMILES for 1-O-[1-(2-methylprop-2-enoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanedioate is C=C(C)C(=O)OC(C)OC(=O)C(C)C(=O)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of 1-O-[1-(2-methylprop-2-enoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanedioate?
The InChIKey is KADVCVOJFZYWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O8/c1-7(2)15(19)23-9(4)24-16(20)8(3)17(21)25-13-10-5-11-12(6-10)18(22)26-14(11)13/h8-14H,1,5-6H2,2-4H3.
What are the key properties of 1-O-[1-(2-methylprop-2-enoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanedioate?
1-O-[1-(2-methylprop-2-enoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanedioate has a molecular weight of 366.37 g/mol, XLogP of 1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[1-(2-methylprop-2-enoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanedioate is sourced from PubChem (CID 89206017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).