3-O,5-O-bis(1-methoxypropan-2-yl) 2-O,6-O-dimethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate

C22H32O10 — CID 58177624

IUPAC3-O,5-O-bis(1-methoxypropan-2-yl) 2-O,6-O-dimethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
SMILESCOCC(C)OC(=O)C1C2C=CC(C1C(=O)OC)C(C(=O)OC)C2C(=O)OC(C)COC
InChIInChI=1S/C22H32O10/c1-11(9-27-3)31-21(25)17-14-8-7-13(15(17)19(23)29-5)16(20(24)30-6)18(14)22(26)32-12(2)10-28-4/h7-8,11-18H,9-10H2,1-6H3
InChIKeyGDYASWIIKNGNAO-UHFFFAOYSA-N
MW456.49 g/mol
LogP0.77
Rot. Bonds10

About 3-O,5-O-bis(1-methoxypropan-2-yl) 2-O,6-O-dimethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate

3-O,5-O-bis(1-methoxypropan-2-yl) 2-O,6-O-dimethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate (PubChem CID 58177624) has the molecular formula C22H32O10 and a molecular weight of 456.49 g/mol. Its IUPAC name is 3-O,5-O-bis(1-methoxypropan-2-yl) 2-O,6-O-dimethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate.

Molecular Properties

Compound Name3-O,5-O-bis(1-methoxypropan-2-yl) 2-O,6-O-dimethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
PubChem CID58177624
Molecular FormulaC22H32O10
Molecular Weight456.49 g/mol
Exact Mass456.20
IUPAC Name3-O,5-O-bis(1-methoxypropan-2-yl) 2-O,6-O-dimethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
SMILESCOCC(C)OC(=O)C1C2C=CC(C1C(=O)OC)C(C(=O)OC)C2C(=O)OC(C)COC
InChIInChI=1S/C22H32O10/c1-11(9-27-3)31-21(25)17-14-8-7-13(15(17)19(23)29-5)16(20(24)30-6)18(14)22(26)32-12(2)10-28-4/h7-8,11-18H,9-10H2,1-6H3
InChIKeyGDYASWIIKNGNAO-UHFFFAOYSA-N
XLogP0.77
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O,5-O-bis(1-methoxypropan-2-yl) 2-O,6-O-dimethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate?
The IUPAC name of 3-O,5-O-bis(1-methoxypropan-2-yl) 2-O,6-O-dimethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate (CID 58177624) is 3-O,5-O-bis(1-methoxypropan-2-yl) 2-O,6-O-dimethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate.
What is the SMILES notation for 3-O,5-O-bis(1-methoxypropan-2-yl) 2-O,6-O-dimethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate?
The canonical SMILES for 3-O,5-O-bis(1-methoxypropan-2-yl) 2-O,6-O-dimethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate is COCC(C)OC(=O)C1C2C=CC(C1C(=O)OC)C(C(=O)OC)C2C(=O)OC(C)COC.
What is the InChIKey of 3-O,5-O-bis(1-methoxypropan-2-yl) 2-O,6-O-dimethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate?
The InChIKey is GDYASWIIKNGNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O10/c1-11(9-27-3)31-21(25)17-14-8-7-13(15(17)19(23)29-5)16(20(24)30-6)18(14)22(26)32-12(2)10-28-4/h7-8,11-18H,9-10H2,1-6H3.
What are the key properties of 3-O,5-O-bis(1-methoxypropan-2-yl) 2-O,6-O-dimethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate?
3-O,5-O-bis(1-methoxypropan-2-yl) 2-O,6-O-dimethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate has a molecular weight of 456.49 g/mol, XLogP of 0.77, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,5-O-bis(1-methoxypropan-2-yl) 2-O,6-O-dimethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate is sourced from PubChem (CID 58177624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).