tert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate

C26H38O6 — CID 18346409

IUPACtert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(CC2C(=O)OC2CCOC2=O)C1C1C(C)C2CC(C(=O)OC(C)(C)C)C1C2
InChIInChI=1S/C26H38O6/c1-12-14-8-17(19(9-14)24(28)32-26(3,4)5)22(12)21-13(2)16-10-15(21)11-18(16)23(27)31-20-6-7-30-25(20)29/h12-22H,6-11H2,1-5H3
InChIKeyPFWBNIZHPHQKSV-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.00
Rot. Bonds4

About tert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 18346409) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is tert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID18346409
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Nametert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(CC2C(=O)OC2CCOC2=O)C1C1C(C)C2CC(C(=O)OC(C)(C)C)C1C2
InChIInChI=1S/C26H38O6/c1-12-14-8-17(19(9-14)24(28)32-26(3,4)5)22(12)21-13(2)16-10-15(21)11-18(16)23(27)31-20-6-7-30-25(20)29/h12-22H,6-11H2,1-5H3
InChIKeyPFWBNIZHPHQKSV-UHFFFAOYSA-N
XLogP4.00
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

[2-(5,5-Difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 58226026
(2-Oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336291
(1,2,3,3-Tetramethyl-2-bicyclo[2.2.1]heptanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18346397
(2,3,3-Trimethyl-2-bicyclo[2.2.1]heptanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18346399
(2-Methyl-2-adamantyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18346401
(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
(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18346403
6-Methyl-5-[3-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-6-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18346405
(8-Ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18346406
(8-Ethyl-8-tricyclo[5.2.1.02,6]decanyl) 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 18346407
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
[1-(2-Bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18684321

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 18346409) is tert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(CC2C(=O)OC2CCOC2=O)C1C1C(C)C2CC(C(=O)OC(C)(C)C)C1C2.
What is the InChIKey of tert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is PFWBNIZHPHQKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O6/c1-12-14-8-17(19(9-14)24(28)32-26(3,4)5)22(12)21-13(2)16-10-15(21)11-18(16)23(27)31-20-6-7-30-25(20)29/h12-22H,6-11H2,1-5H3.
What are the key properties of tert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 446.58 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 18346409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).