[2,3-bis(methoxycarbonyloxy)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methyl 2-methylprop-2-enoate

C15H16O9 — CID 70198597

IUPAC[2,3-bis(methoxycarbonyloxy)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC12C=CC(O1)C(OC(=O)OC)=C2OC(=O)OC
InChIInChI=1S/C15H16O9/c1-8(2)12(16)21-7-15-6-5-9(24-15)10(22-13(17)19-3)11(15)23-14(18)20-4/h5-6,9H,1,7H2,2-4H3
InChIKeyIEYCQCKMTFLDKI-UHFFFAOYSA-N
MW340.28 g/mol
LogP1.59
Rot. Bonds5

About [2,3-bis(methoxycarbonyloxy)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methyl 2-methylprop-2-enoate

[2,3-bis(methoxycarbonyloxy)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methyl 2-methylprop-2-enoate (PubChem CID 70198597) has the molecular formula C15H16O9 and a molecular weight of 340.28 g/mol. Its IUPAC name is [2,3-bis(methoxycarbonyloxy)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2,3-bis(methoxycarbonyloxy)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methyl 2-methylprop-2-enoate
PubChem CID70198597
Molecular FormulaC15H16O9
Molecular Weight340.28 g/mol
Exact Mass340.08
IUPAC Name[2,3-bis(methoxycarbonyloxy)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC12C=CC(O1)C(OC(=O)OC)=C2OC(=O)OC
InChIInChI=1S/C15H16O9/c1-8(2)12(16)21-7-15-6-5-9(24-15)10(22-13(17)19-3)11(15)23-14(18)20-4/h5-6,9H,1,7H2,2-4H3
InChIKeyIEYCQCKMTFLDKI-UHFFFAOYSA-N
XLogP1.59
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,3-bis(methoxycarbonyloxy)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methyl 2-methylprop-2-enoate?
The IUPAC name of [2,3-bis(methoxycarbonyloxy)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methyl 2-methylprop-2-enoate (CID 70198597) is [2,3-bis(methoxycarbonyloxy)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [2,3-bis(methoxycarbonyloxy)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [2,3-bis(methoxycarbonyloxy)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC12C=CC(O1)C(OC(=O)OC)=C2OC(=O)OC.
What is the InChIKey of [2,3-bis(methoxycarbonyloxy)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methyl 2-methylprop-2-enoate?
The InChIKey is IEYCQCKMTFLDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O9/c1-8(2)12(16)21-7-15-6-5-9(24-15)10(22-13(17)19-3)11(15)23-14(18)20-4/h5-6,9H,1,7H2,2-4H3.
What are the key properties of [2,3-bis(methoxycarbonyloxy)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methyl 2-methylprop-2-enoate?
[2,3-bis(methoxycarbonyloxy)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methyl 2-methylprop-2-enoate has a molecular weight of 340.28 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(methoxycarbonyloxy)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 70198597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).