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

C43H62O11 — CID 20702524

IUPAC2-O-tert-butyl 3-O-(methoxymethyl) 5-[3-[6-(cyclohexyloxymethoxycarbonyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOCOC(=O)C1C2CC(C(C)C2C2C3CCC(C3)C2C2C3CC(CC3C(=O)OCOC3CCCCC3)C2C2C(=O)OC(=O)C2C)C1C(=O)OC(C)(C)C
InChIInChI=1S/C43H62O11/c1-20-26-17-29(37(40(46)51-18-49-6)36(26)42(48)54-43(3,4)5)30(20)32-22-12-13-23(14-22)33(32)35-27-15-24(34(35)31-21(2)38(44)53-41(31)47)16-28(27)39(45)52-19-50-25-10-8-7-9-11-25/h20-37H,7-19H2,1-6H3
InChIKeyBOJBTZFGDIDNOE-UHFFFAOYSA-N
MW754.96 g/mol
LogP6.35
Rot. Bonds11

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

2-O-tert-butyl 3-O-(methoxymethyl) 5-[3-[6-(cyclohexyloxymethoxycarbonyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 20702524) has the molecular formula C43H62O11 and a molecular weight of 754.96 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-(methoxymethyl) 5-[3-[6-(cyclohexyloxymethoxycarbonyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-(methoxymethyl) 5-[3-[6-(cyclohexyloxymethoxycarbonyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID20702524
Molecular FormulaC43H62O11
Molecular Weight754.96 g/mol
Exact Mass754.43
IUPAC Name2-O-tert-butyl 3-O-(methoxymethyl) 5-[3-[6-(cyclohexyloxymethoxycarbonyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOCOC(=O)C1C2CC(C(C)C2C2C3CCC(C3)C2C2C3CC(CC3C(=O)OCOC3CCCCC3)C2C2C(=O)OC(=O)C2C)C1C(=O)OC(C)(C)C
InChIInChI=1S/C43H62O11/c1-20-26-17-29(37(40(46)51-18-49-6)36(26)42(48)54-43(3,4)5)30(20)32-22-12-13-23(14-22)33(32)35-27-15-24(34(35)31-21(2)38(44)53-41(31)47)16-28(27)39(45)52-19-50-25-10-8-7-9-11-25/h20-37H,7-19H2,1-6H3
InChIKeyBOJBTZFGDIDNOE-UHFFFAOYSA-N
XLogP6.35
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.96
LogP ≤ 56.35
H-Bond Donors ≤ 50
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-tert-butyl 3-O-(methoxymethyl) 5-[3-[6-(cyclohexyloxymethoxycarbonyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-(methoxymethyl) 5-[3-[6-(cyclohexyloxymethoxycarbonyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-(methoxymethyl) 5-[3-[6-(cyclohexyloxymethoxycarbonyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 20702524) is 2-O-tert-butyl 3-O-(methoxymethyl) 5-[3-[6-(cyclohexyloxymethoxycarbonyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-(methoxymethyl) 5-[3-[6-(cyclohexyloxymethoxycarbonyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-(methoxymethyl) 5-[3-[6-(cyclohexyloxymethoxycarbonyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate is COCOC(=O)C1C2CC(C(C)C2C2C3CCC(C3)C2C2C3CC(CC3C(=O)OCOC3CCCCC3)C2C2C(=O)OC(=O)C2C)C1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-(methoxymethyl) 5-[3-[6-(cyclohexyloxymethoxycarbonyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is BOJBTZFGDIDNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H62O11/c1-20-26-17-29(37(40(46)51-18-49-6)36(26)42(48)54-43(3,4)5)30(20)32-22-12-13-23(14-22)33(32)35-27-15-24(34(35)31-21(2)38(44)53-41(31)47)16-28(27)39(45)52-19-50-25-10-8-7-9-11-25/h20-37H,7-19H2,1-6H3.
What are the key properties of 2-O-tert-butyl 3-O-(methoxymethyl) 5-[3-[6-(cyclohexyloxymethoxycarbonyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
2-O-tert-butyl 3-O-(methoxymethyl) 5-[3-[6-(cyclohexyloxymethoxycarbonyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 754.96 g/mol, XLogP of 6.35, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-(methoxymethyl) 5-[3-[6-(cyclohexyloxymethoxycarbonyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 20702524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).