3-[1,3-bis(2-methylprop-2-enoyloxy)propoxycarbonyl]-4-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C24H28O11 — CID 54355664

IUPAC3-[1,3-bis(2-methylprop-2-enoyloxy)propoxycarbonyl]-4-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC=C(C)C(=O)OCCC(OC(=O)C(=C)C)OC(=O)C1C(C(=O)O)C2C=CC1(COC(=O)C(=C)C)O2
InChIInChI=1S/C24H28O11/c1-12(2)20(27)31-10-8-16(33-22(29)14(5)6)34-23(30)18-17(19(25)26)15-7-9-24(18,35-15)11-32-21(28)13(3)4/h7,9,15-18H,1,3,5,8,10-11H2,2,4,6H3,(H,25,26)
InChIKeyUIXPOMYOHLAHHT-UHFFFAOYSA-N
MW492.48 g/mol
LogP1.63
Rot. Bonds12

About 3-[1,3-bis(2-methylprop-2-enoyloxy)propoxycarbonyl]-4-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[1,3-bis(2-methylprop-2-enoyloxy)propoxycarbonyl]-4-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 54355664) has the molecular formula C24H28O11 and a molecular weight of 492.48 g/mol. Its IUPAC name is 3-[1,3-bis(2-methylprop-2-enoyloxy)propoxycarbonyl]-4-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[1,3-bis(2-methylprop-2-enoyloxy)propoxycarbonyl]-4-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID54355664
Molecular FormulaC24H28O11
Molecular Weight492.48 g/mol
Exact Mass492.16
IUPAC Name3-[1,3-bis(2-methylprop-2-enoyloxy)propoxycarbonyl]-4-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC=C(C)C(=O)OCCC(OC(=O)C(=C)C)OC(=O)C1C(C(=O)O)C2C=CC1(COC(=O)C(=C)C)O2
InChIInChI=1S/C24H28O11/c1-12(2)20(27)31-10-8-16(33-22(29)14(5)6)34-23(30)18-17(19(25)26)15-7-9-24(18,35-15)11-32-21(28)13(3)4/h7,9,15-18H,1,3,5,8,10-11H2,2,4,6H3,(H,25,26)
InChIKeyUIXPOMYOHLAHHT-UHFFFAOYSA-N
XLogP1.63
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 3-[1,3-bis(2-methylprop-2-enoyloxy)propoxycarbonyl]-4-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[1,3-bis(2-methylprop-2-enoyloxy)propoxycarbonyl]-4-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 54355664) is 3-[1,3-bis(2-methylprop-2-enoyloxy)propoxycarbonyl]-4-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[1,3-bis(2-methylprop-2-enoyloxy)propoxycarbonyl]-4-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[1,3-bis(2-methylprop-2-enoyloxy)propoxycarbonyl]-4-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C=C(C)C(=O)OCCC(OC(=O)C(=C)C)OC(=O)C1C(C(=O)O)C2C=CC1(COC(=O)C(=C)C)O2.
What is the InChIKey of 3-[1,3-bis(2-methylprop-2-enoyloxy)propoxycarbonyl]-4-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is UIXPOMYOHLAHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O11/c1-12(2)20(27)31-10-8-16(33-22(29)14(5)6)34-23(30)18-17(19(25)26)15-7-9-24(18,35-15)11-32-21(28)13(3)4/h7,9,15-18H,1,3,5,8,10-11H2,2,4,6H3,(H,25,26).
What are the key properties of 3-[1,3-bis(2-methylprop-2-enoyloxy)propoxycarbonyl]-4-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[1,3-bis(2-methylprop-2-enoyloxy)propoxycarbonyl]-4-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 492.48 g/mol, XLogP of 1.63, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-bis(2-methylprop-2-enoyloxy)propoxycarbonyl]-4-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 54355664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).