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

C19H24O8 — CID 89004952

IUPAC1-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
SMILESC=C(C)C(=O)OC(C)OC(=O)C(C)C(=O)OC1C2OC(=O)C3CC1(C)CC32
InChIInChI=1S/C19H24O8/c1-8(2)15(20)24-10(4)25-16(21)9(3)17(22)27-14-13-11-6-19(14,5)7-12(11)18(23)26-13/h9-14H,1,6-7H2,2-5H3
InChIKeyDYNLSMOPHGWYIT-UHFFFAOYSA-N
MW380.39 g/mol
LogP1.51
Rot. Bonds6

About 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

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 (PubChem CID 89004952) has the molecular formula C19H24O8 and a molecular weight of 380.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID89004952
Molecular FormulaC19H24O8
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC Name1-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
SMILESC=C(C)C(=O)OC(C)OC(=O)C(C)C(=O)OC1C2OC(=O)C3CC1(C)CC32
InChIInChI=1S/C19H24O8/c1-8(2)15(20)24-10(4)25-16(21)9(3)17(22)27-14-13-11-6-19(14,5)7-12(11)18(23)26-13/h9-14H,1,6-7H2,2-5H3
InChIKeyDYNLSMOPHGWYIT-UHFFFAOYSA-N
XLogP1.51
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 51.51
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

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
(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate
CID 89030234
(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
CID 58823633
2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 163807294
2-hydroxy-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 20576379
[3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 58823611
[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 67990971
1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxycarbonyloxy]ethyl 2-methylprop-2-enoate
CID 160524642
1-acetyloxyethyl 2-methylprop-2-enoate
CID 18517368
[2-[(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59623439
methane;(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 159169302
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)OC(C)OC(=O)C(C)C(=O)OC1C2OC(=O)C3CC1(C)CC32.
What is the InChIKey of 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?
The InChIKey is DYNLSMOPHGWYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O8/c1-8(2)15(20)24-10(4)25-16(21)9(3)17(22)27-14-13-11-6-19(14,5)7-12(11)18(23)26-13/h9-14H,1,6-7H2,2-5H3.
What are the key properties of 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?
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 has a molecular weight of 380.39 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89004952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).