(2-methyl-2-adamantyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate

C35H50O6 — CID 18346402

IUPAC(2-methyl-2-adamantyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(CC2C(=O)OC2C(=O)OCC2(C)C)C1C1C(C)C2CC(C(=O)OC3(C)C4CC5CC(C4)CC3C5)C1C2
InChIInChI=1S/C35H50O6/c1-16-20-11-25(27(12-20)32(37)41-35(5)22-7-18-6-19(9-22)10-23(35)8-18)29(16)28-17(2)24-13-21(28)14-26(24)31(36)40-30-33(38)39-15-34(30,3)4/h16-30H,6-15H2,1-5H3
InChIKeyXMGRJXTUHDESSH-UHFFFAOYSA-N
MW566.78 g/mol
LogP6.06
Rot. Bonds5

About (2-methyl-2-adamantyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate

(2-methyl-2-adamantyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 18346402) has the molecular formula C35H50O6 and a molecular weight of 566.78 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID18346402
Molecular FormulaC35H50O6
Molecular Weight566.78 g/mol
Exact Mass566.36
IUPAC Name(2-methyl-2-adamantyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(CC2C(=O)OC2C(=O)OCC2(C)C)C1C1C(C)C2CC(C(=O)OC3(C)C4CC5CC(C4)CC3C5)C1C2
InChIInChI=1S/C35H50O6/c1-16-20-11-25(27(12-20)32(37)41-35(5)22-7-18-6-19(9-22)10-23(35)8-18)29(16)28-17(2)24-13-21(28)14-26(24)31(36)40-30-33(38)39-15-34(30,3)4/h16-30H,6-15H2,1-5H3
InChIKeyXMGRJXTUHDESSH-UHFFFAOYSA-N
XLogP6.06
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.78
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-methyl-2-adamantyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-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 (2-methyl-2-adamantyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (2-methyl-2-adamantyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate (CID 18346402) is (2-methyl-2-adamantyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (2-methyl-2-adamantyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (2-methyl-2-adamantyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(CC2C(=O)OC2C(=O)OCC2(C)C)C1C1C(C)C2CC(C(=O)OC3(C)C4CC5CC(C4)CC3C5)C1C2.
What is the InChIKey of (2-methyl-2-adamantyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XMGRJXTUHDESSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50O6/c1-16-20-11-25(27(12-20)32(37)41-35(5)22-7-18-6-19(9-22)10-23(35)8-18)29(16)28-17(2)24-13-21(28)14-26(24)31(36)40-30-33(38)39-15-34(30,3)4/h16-30H,6-15H2,1-5H3.
What are the key properties of (2-methyl-2-adamantyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?
(2-methyl-2-adamantyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 566.78 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 18346402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).