2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) 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

C46H66O11 — CID 18684332

IUPAC2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) 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
SMILESCOCOC(=O)C1C2CC(C1C(=O)OCC1CC3CCC1C3)C(C1C3CCC(C3)C1C1C(=O)OC(=O)C1C)C2C1C(C)C2CC(C(O)CC(=O)OC(C)(C)C)C1C2
InChIInChI=1S/C46H66O11/c1-20-26-14-28(32(47)17-33(48)57-46(3,4)5)29(15-26)34(20)38-30-16-31(39(38)37-25-10-9-24(13-25)36(37)35-21(2)42(49)56-45(35)52)40(41(30)44(51)55-19-53-6)43(50)54-18-27-12-22-7-8-23(27)11-22/h20-32,34-41,47H,7-19H2,1-6H3
InChIKeyPSJZELYYZTZMBO-UHFFFAOYSA-N
MW795.02 g/mol
LogP6.23
Rot. Bonds12

About 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) 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

2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) 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 18684332) has the molecular formula C46H66O11 and a molecular weight of 795.02 g/mol. Its IUPAC name is 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) 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 Name2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) 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 CID18684332
Molecular FormulaC46H66O11
Molecular Weight795.02 g/mol
Exact Mass794.46
IUPAC Name2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) 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
SMILESCOCOC(=O)C1C2CC(C1C(=O)OCC1CC3CCC1C3)C(C1C3CCC(C3)C1C1C(=O)OC(=O)C1C)C2C1C(C)C2CC(C(O)CC(=O)OC(C)(C)C)C1C2
InChIInChI=1S/C46H66O11/c1-20-26-14-28(32(47)17-33(48)57-46(3,4)5)29(15-26)34(20)38-30-16-31(39(38)37-25-10-9-24(13-25)36(37)35-21(2)42(49)56-45(35)52)40(41(30)44(51)55-19-53-6)43(50)54-18-27-12-22-7-8-23(27)11-22/h20-32,34-41,47H,7-19H2,1-6H3
InChIKeyPSJZELYYZTZMBO-UHFFFAOYSA-N
XLogP6.23
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.02
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[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 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-[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 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) 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 18684332) is 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) 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 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) 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 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) 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)OCC1CC3CCC1C3)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 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) 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 PSJZELYYZTZMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66O11/c1-20-26-14-28(32(47)17-33(48)57-46(3,4)5)29(15-26)34(20)38-30-16-31(39(38)37-25-10-9-24(13-25)36(37)35-21(2)42(49)56-45(35)52)40(41(30)44(51)55-19-53-6)43(50)54-18-27-12-22-7-8-23(27)11-22/h20-32,34-41,47H,7-19H2,1-6H3.
What are the key properties of 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) 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?
2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) 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 795.02 g/mol, XLogP of 6.23, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) 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 18684332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).