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

C13H16O5 — CID 11791661

IUPACmethyl (1R,3S,4S,5R)-3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate
SMILESC=C[C@@H]1O[C@@]2(C)CC(=O)[C@](C(=O)OC)(O2)[C@H]1C=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/t8-,9-,12+,13+/m0/s1
InChIKeyURCHQLYQXBVLGM-RBJBARPLSA-N
MW252.27 g/mol
LogP0.99
Rot. Bonds3

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

methyl (1R,3S,4S,5R)-3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate (PubChem CID 11791661) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl (1R,3S,4S,5R)-3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,4S,5R)-3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate
PubChem CID11791661
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namemethyl (1R,3S,4S,5R)-3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate
SMILESC=C[C@@H]1O[C@@]2(C)CC(=O)[C@](C(=O)OC)(O2)[C@H]1C=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/t8-,9-,12+,13+/m0/s1
InChIKeyURCHQLYQXBVLGM-RBJBARPLSA-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,4S,5R)-3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate?
The IUPAC name of methyl (1R,3S,4S,5R)-3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate (CID 11791661) is methyl (1R,3S,4S,5R)-3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate.
What is the SMILES notation for methyl (1R,3S,4S,5R)-3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate?
The canonical SMILES for methyl (1R,3S,4S,5R)-3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate is C=C[C@@H]1O[C@@]2(C)CC(=O)[C@](C(=O)OC)(O2)[C@H]1C=C.
What is the InChIKey of methyl (1R,3S,4S,5R)-3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate?
The InChIKey is URCHQLYQXBVLGM-RBJBARPLSA-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/t8-,9-,12+,13+/m0/s1.
What are the key properties of methyl (1R,3S,4S,5R)-3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate?
methyl (1R,3S,4S,5R)-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 (1R,3S,4S,5R)-3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate is sourced from PubChem (CID 11791661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).