methyl 3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate

C13H16O5 — CID 73103068

IUPACmethyl 3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate
SMILESC=CC1OC2(C)CC(=O)C(C(=O)OC)(O2)C1C=C
InChIInChI=1S/C13H16O5/c1-5-8-9(6-2)17-12(3)7-10(14)13(8,18-12)11(15)16-4/h5-6,8-9H,1-2,7H2,3-4H3
InChIKeyURCHQLYQXBVLGM-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.99
Rot. Bonds3

About methyl 3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate

methyl 3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate (PubChem CID 73103068) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate
PubChem CID73103068
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namemethyl 3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate
SMILESC=CC1OC2(C)CC(=O)C(C(=O)OC)(O2)C1C=C
InChIInChI=1S/C13H16O5/c1-5-8-9(6-2)17-12(3)7-10(14)13(8,18-12)11(15)16-4/h5-6,8-9H,1-2,7H2,3-4H3
InChIKeyURCHQLYQXBVLGM-UHFFFAOYSA-N
XLogP0.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate with MolForge

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Related Compounds

diethyl (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate
CID 135068265
diethyl (1R,5R,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate
CID 135068514
1-O-tert-butyl 6-O-ethyl (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate
CID 135068716
1-O-tert-butyl 6-O-ethyl (1R,5R,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate
CID 135068954
(3R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-prop-2-enyloxolane-2,4-dione
CID 10084477
(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-prop-2-enyloxolane-2,4-dione
CID 10378416
(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enoxy-3-prop-2-enyloxolane-2,4-dione
CID 10469826
(3R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enoxy-3-prop-2-enyloxolane-2,4-dione
CID 11087745
[(2R,3S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-4-prop-2-enoxy-4-prop-2-enyloxolan-3-yl] acetate
CID 11405068
[(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-prop-2-enyloxolan-3-yl] acetate
CID 11437973
[(3S,5R)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxooxolan-3-yl] acetate
CID 11483772
methyl (1R,3S,4S,5R)-3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate
CID 11791661

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate?
The IUPAC name of methyl 3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate (CID 73103068) is methyl 3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate.
What is the SMILES notation for methyl 3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate?
The canonical SMILES for methyl 3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate is C=CC1OC2(C)CC(=O)C(C(=O)OC)(O2)C1C=C.
What is the InChIKey of methyl 3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate?
The InChIKey is URCHQLYQXBVLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-5-8-9(6-2)17-12(3)7-10(14)13(8,18-12)11(15)16-4/h5-6,8-9H,1-2,7H2,3-4H3.
What are the key properties of methyl 3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate?
methyl 3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate is sourced from PubChem (CID 73103068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).