3-O-(methoxymethyl) 2-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate

C48H70O11 — CID 18684329

About 3-O-(methoxymethyl) 2-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate

3-O-(methoxymethyl) 2-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-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 18684329) has the molecular formula C48H70O11 and a molecular weight of 823.08 g/mol. Its IUPAC name is 3-O-(methoxymethyl) 2-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-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 Name: 3-O-(methoxymethyl) 2-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-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: 18684329
• Molecular Formula: C48H70O11
• Molecular Weight: 823.08 g/mol
• Exact Mass: 822.49
• IUPAC Name: 3-O-(methoxymethyl) 2-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate
• SMILES: COCOC(=O)C1C2CC(C1C(=O)OC1CC3CCC1(C)C3(C)C)C(C1C3CCC(C3)C1C1C(=O)OC(=O)C1C)C2C1C(C)C2CC(C(O)CC(=O)OC(C)(C)C)C1C2
• InChI: InChI=1S/C48H70O11/c1-21-25-15-27(31(49)19-33(50)59-46(3,4)5)28(16-25)34(21)38-29-18-30(39(38)37-24-11-10-23(14-24)36(37)35-22(2)42(51)58-44(35)53)41(40(29)43(52)56-20-55-9)45(54)57-32-17-26-12-13-48(32,8)47(26,6)7/h21-32,34-41,49H,10-20H2,1-9H3
• InChIKey: FZRVCIVLDQVCLO-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 151.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.08
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of 3-O-(methoxymethyl) 2-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-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 3-O-(methoxymethyl) 2-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 18684329) is 3-O-(methoxymethyl) 2-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-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 3-O-(methoxymethyl) 2-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-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 3-O-(methoxymethyl) 2-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-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)OC1CC3CCC1(C)C3(C)C)C(C1C3CCC(C3)C1C1C(=O)OC(=O)C1C)C2C1C(C)C2CC(C(O)CC(=O)OC(C)(C)C)C1C2.

What is the InChIKey of 3-O-(methoxymethyl) 2-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-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 FZRVCIVLDQVCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H70O11/c1-21-25-15-27(31(49)19-33(50)59-46(3,4)5)28(16-25)34(21)38-29-18-30(39(38)37-24-11-10-23(14-24)36(37)35-22(2)42(51)58-44(35)53)41(40(29)43(52)56-20-55-9)45(54)57-32-17-26-12-13-48(32,8)47(26,6)7/h21-32,34-41,49H,10-20H2,1-9H3.

What are the key properties of 3-O-(methoxymethyl) 2-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate?

3-O-(methoxymethyl) 2-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-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 823.08 g/mol, XLogP of 7.01, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-(methoxymethyl) 2-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-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 18684329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).