tert-butyl 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

C28H42O6 — CID 18346410

IUPACtert-butyl 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)OC(C)(C)C)C1C2
InChIInChI=1S/C28H42O6/c1-13-15-8-18(20(9-15)25(30)34-27(3,4)5)22(13)21-14(2)17-10-16(21)11-19(17)24(29)33-23-26(31)32-12-28(23,6)7/h13-23H,8-12H2,1-7H3
InChIKeyOCVXXSWGGLOAEO-UHFFFAOYSA-N
MW474.64 g/mol
LogP4.64
Rot. Bonds4

About tert-butyl 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

tert-butyl 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 18346410) has the molecular formula C28H42O6 and a molecular weight of 474.64 g/mol. Its IUPAC name is tert-butyl 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 Nametert-butyl 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 CID18346410
Molecular FormulaC28H42O6
Molecular Weight474.64 g/mol
Exact Mass474.30
IUPAC Nametert-butyl 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)OC(C)(C)C)C1C2
InChIInChI=1S/C28H42O6/c1-13-15-8-18(20(9-15)25(30)34-27(3,4)5)22(13)21-14(2)17-10-16(21)11-19(17)24(29)33-23-26(31)32-12-28(23,6)7/h13-23H,8-12H2,1-7H3
InChIKeyOCVXXSWGGLOAEO-UHFFFAOYSA-N
XLogP4.64
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 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 tert-butyl 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 tert-butyl 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 18346410) is tert-butyl 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 tert-butyl 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 tert-butyl 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)OC(C)(C)C)C1C2.
What is the InChIKey of tert-butyl 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 OCVXXSWGGLOAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O6/c1-13-15-8-18(20(9-15)25(30)34-27(3,4)5)22(13)21-14(2)17-10-16(21)11-19(17)24(29)33-23-26(31)32-12-28(23,6)7/h13-23H,8-12H2,1-7H3.
What are the key properties of tert-butyl 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?
tert-butyl 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 474.64 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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 18346410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).