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

C39H54O8 — CID 20674145

IUPAC3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 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
SMILESCC1C(=O)OC(=O)C1C1C2CCC(C2)C1C1C(C)C2CC1C(C(=O)OCC1CC3CCC1C3)C2C(=O)OCOCC1CC2CCC1C2
InChIInChI=1S/C39H54O8/c1-18-28-14-29(30(18)32-24-7-8-25(13-24)33(32)31-19(2)36(40)47-39(31)43)35(37(41)45-16-27-12-21-4-6-23(27)10-21)34(28)38(42)46-17-44-15-26-11-20-3-5-22(26)9-20/h18-35H,3-17H2,1-2H3
InChIKeyXBRDHMNCPYDAIF-UHFFFAOYSA-N
MW650.85 g/mol
LogP6.05
Rot. Bonds10

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

3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 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 20674145) has the molecular formula C39H54O8 and a molecular weight of 650.85 g/mol. Its IUPAC name is 3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 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 Name3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 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 CID20674145
Molecular FormulaC39H54O8
Molecular Weight650.85 g/mol
Exact Mass650.38
IUPAC Name3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 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
SMILESCC1C(=O)OC(=O)C1C1C2CCC(C2)C1C1C(C)C2CC1C(C(=O)OCC1CC3CCC1C3)C2C(=O)OCOCC1CC2CCC1C2
InChIInChI=1S/C39H54O8/c1-18-28-14-29(30(18)32-24-7-8-25(13-24)33(32)31-19(2)36(40)47-39(31)43)35(37(41)45-16-27-12-21-4-6-23(27)10-21)34(28)38(42)46-17-44-15-26-11-20-3-5-22(26)9-20/h18-35H,3-17H2,1-2H3
InChIKeyXBRDHMNCPYDAIF-UHFFFAOYSA-N
XLogP6.05
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.85
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 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 3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 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 3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 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 20674145) is 3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 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 3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 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 3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 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 CC1C(=O)OC(=O)C1C1C2CCC(C2)C1C1C(C)C2CC1C(C(=O)OCC1CC3CCC1C3)C2C(=O)OCOCC1CC2CCC1C2.
What is the InChIKey of 3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 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 XBRDHMNCPYDAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54O8/c1-18-28-14-29(30(18)32-24-7-8-25(13-24)33(32)31-19(2)36(40)47-39(31)43)35(37(41)45-16-27-12-21-4-6-23(27)10-21)34(28)38(42)46-17-44-15-26-11-20-3-5-22(26)9-20/h18-35H,3-17H2,1-2H3.
What are the key properties of 3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 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?
3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 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 650.85 g/mol, XLogP of 6.05, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 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 20674145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).