methyl 6-[5-methoxycarbonyl-3-(5-methoxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate

C29H42O6 — CID 18346408

IUPACmethyl 6-[5-methoxycarbonyl-3-(5-methoxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1CC2CC1C(C)C2C1C2CC(CC2C(=O)OC)C1C1C(C)C2CC(C(=O)OC)C1C2
InChIInChI=1S/C29H42O6/c1-12-14-6-18(21(7-14)28(31)34-4)24(12)25-16-9-19(22(11-16)29(32)35-5)26(25)23-13(2)17-8-15(23)10-20(17)27(30)33-3/h12-26H,6-11H2,1-5H3
InChIKeyVEDQJGDWNVJJDR-UHFFFAOYSA-N
MW486.65 g/mol
LogP4.21
Rot. Bonds5

About methyl 6-[5-methoxycarbonyl-3-(5-methoxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate

methyl 6-[5-methoxycarbonyl-3-(5-methoxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 18346408) has the molecular formula C29H42O6 and a molecular weight of 486.65 g/mol. Its IUPAC name is methyl 6-[5-methoxycarbonyl-3-(5-methoxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[5-methoxycarbonyl-3-(5-methoxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID18346408
Molecular FormulaC29H42O6
Molecular Weight486.65 g/mol
Exact Mass486.30
IUPAC Namemethyl 6-[5-methoxycarbonyl-3-(5-methoxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1CC2CC1C(C)C2C1C2CC(CC2C(=O)OC)C1C1C(C)C2CC(C(=O)OC)C1C2
InChIInChI=1S/C29H42O6/c1-12-14-6-18(21(7-14)28(31)34-4)24(12)25-16-9-19(22(11-16)29(32)35-5)26(25)23-13(2)17-8-15(23)10-20(17)27(30)33-3/h12-26H,6-11H2,1-5H3
InChIKeyVEDQJGDWNVJJDR-UHFFFAOYSA-N
XLogP4.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 6-[5-methoxycarbonyl-3-(5-methoxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[5-methoxycarbonyl-3-(5-methoxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl 6-[5-methoxycarbonyl-3-(5-methoxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate (CID 18346408) is methyl 6-[5-methoxycarbonyl-3-(5-methoxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl 6-[5-methoxycarbonyl-3-(5-methoxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl 6-[5-methoxycarbonyl-3-(5-methoxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate is COC(=O)C1CC2CC1C(C)C2C1C2CC(CC2C(=O)OC)C1C1C(C)C2CC(C(=O)OC)C1C2.
What is the InChIKey of methyl 6-[5-methoxycarbonyl-3-(5-methoxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is VEDQJGDWNVJJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O6/c1-12-14-6-18(21(7-14)28(31)34-4)24(12)25-16-9-19(22(11-16)29(32)35-5)26(25)23-13(2)17-8-15(23)10-20(17)27(30)33-3/h12-26H,6-11H2,1-5H3.
What are the key properties of methyl 6-[5-methoxycarbonyl-3-(5-methoxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?
methyl 6-[5-methoxycarbonyl-3-(5-methoxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 486.65 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[5-methoxycarbonyl-3-(5-methoxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 18346408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).