[2-[(3-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate

C14H16O7 — CID 59623366

IUPAC[2-[(3-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1C2CC3C(=O)OC1(C)C3O2
InChIInChI=1S/C14H16O7/c1-6(2)12(16)18-5-9(15)20-11-8-4-7-10(19-8)14(11,3)21-13(7)17/h7-8,10-11H,1,4-5H2,2-3H3
InChIKeyIBVULIAJGOCSOH-UHFFFAOYSA-N
MW296.28 g/mol
LogP0.12
Rot. Bonds4

About [2-[(3-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate

[2-[(3-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate (PubChem CID 59623366) has the molecular formula C14H16O7 and a molecular weight of 296.28 g/mol. Its IUPAC name is [2-[(3-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[(3-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
PubChem CID59623366
Molecular FormulaC14H16O7
Molecular Weight296.28 g/mol
Exact Mass296.09
IUPAC Name[2-[(3-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1C2CC3C(=O)OC1(C)C3O2
InChIInChI=1S/C14H16O7/c1-6(2)12(16)18-5-9(15)20-11-8-4-7-10(19-8)14(11,3)21-13(7)17/h7-8,10-11H,1,4-5H2,2-3H3
InChIKeyIBVULIAJGOCSOH-UHFFFAOYSA-N
XLogP0.12
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3-methyl-5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59623395
[2-(4,6-dimethyl-2-oxooxan-3-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 141250973
(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 58734533
[2-oxo-2-[(3,3,6-trimethyl-4-oxo-2,3a,6,6a-tetrahydrofuro[3,4-b]furan-2-yl)oxy]ethyl] 2-methylprop-2-enoate
CID 89132918
[2-(5-methyl-2-oxooxan-3-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 68793673
(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 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 160992315
[2-oxo-2-[(3-oxo-2-oxabicyclo[4.3.1]decan-9-yl)oxy]ethyl] 2-methylprop-2-enoate
CID 166570806
[2-oxo-2-[(4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl)oxy]ethyl] 2-methylprop-2-enoate
CID 134170332
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate
CID 59554771
[2-[(3-methylidene-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 88578103
[2-[[1,7-bis(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59623246
[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

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[(3-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate (CID 59623366) is [2-[(3-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[(3-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[(3-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)OC1C2CC3C(=O)OC1(C)C3O2.
What is the InChIKey of [2-[(3-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The InChIKey is IBVULIAJGOCSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O7/c1-6(2)12(16)18-5-9(15)20-11-8-4-7-10(19-8)14(11,3)21-13(7)17/h7-8,10-11H,1,4-5H2,2-3H3.
What are the key properties of [2-[(3-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?
[2-[(3-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate has a molecular weight of 296.28 g/mol, XLogP of 0.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 59623366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).