2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) 5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate

C32H44O8 — CID 20674142

IUPAC2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) 5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOCOC(=O)C1C2CC(C1C(=O)OCC1CC3CCC1C3)C(C1C3CCC(C3)C1C1C(=O)OC(=O)C1C)C2C
InChIInChI=1S/C32H44O8/c1-14-21-11-22(23(14)25-18-6-7-19(10-18)26(25)24-15(2)29(33)40-32(24)36)28(27(21)31(35)39-13-37-3)30(34)38-12-20-9-16-4-5-17(20)8-16/h14-28H,4-13H2,1-3H3
InChIKeyZLZDNLJJXRUSPW-UHFFFAOYSA-N
MW556.70 g/mol
LogP4.25
Rot. Bonds8

About 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) 5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate

2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) 5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 20674142) has the molecular formula C32H44O8 and a molecular weight of 556.70 g/mol. Its IUPAC name is 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) 5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) 5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID20674142
Molecular FormulaC32H44O8
Molecular Weight556.70 g/mol
Exact Mass556.30
IUPAC Name2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) 5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOCOC(=O)C1C2CC(C1C(=O)OCC1CC3CCC1C3)C(C1C3CCC(C3)C1C1C(=O)OC(=O)C1C)C2C
InChIInChI=1S/C32H44O8/c1-14-21-11-22(23(14)25-18-6-7-19(10-18)26(25)24-15(2)29(33)40-32(24)36)28(27(21)31(35)39-13-37-3)30(34)38-12-20-9-16-4-5-17(20)8-16/h14-28H,4-13H2,1-3H3
InChIKeyZLZDNLJJXRUSPW-UHFFFAOYSA-N
XLogP4.25
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.70
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) 5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) 5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) 5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 20674142) is 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) 5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) 5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) 5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate is COCOC(=O)C1C2CC(C1C(=O)OCC1CC3CCC1C3)C(C1C3CCC(C3)C1C1C(=O)OC(=O)C1C)C2C.
What is the InChIKey of 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) 5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is ZLZDNLJJXRUSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O8/c1-14-21-11-22(23(14)25-18-6-7-19(10-18)26(25)24-15(2)29(33)40-32(24)36)28(27(21)31(35)39-13-37-3)30(34)38-12-20-9-16-4-5-17(20)8-16/h14-28H,4-13H2,1-3H3.
What are the key properties of 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) 5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate?
2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) 5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 556.70 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) 5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 20674142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).