1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2-bicyclo[2.2.1]heptanylmethyl 3,4-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate;cyclohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;cyclohexyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C78H120O8 — CID 158384349

IUPAC1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2-bicyclo[2.2.1]heptanylmethyl 3,4-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate;cyclohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;cyclohexyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC1C(C)C2CC1C1C3CC(C(=O)OC4CCCCC4)C(C3)C21.CC1C2CC(C(=O)OC34CC5CC(CC(C5)C3)C4)C(C2)C1C.CC1C2CC(C(=O)OC3CCCCC3)C(C2)C1C.CC1CC2C3CC(CC3C(=O)OCC3CC4CCC3C4)C2C1C
InChIInChI=1S/2C21H32O2.C20H30O2.C16H26O2/c1-11-5-18-17-8-15(20(18)12(11)2)9-19(17)21(22)23-10-16-7-13-3-4-14(16)6-13;1-11-12(2)16-10-15(11)19-13-8-17(20(16)19)18(9-13)21(22)23-14-6-4-3-5-7-14;1-11-12(2)17-6-16(11)7-18(17)19(21)22-20-8-13-3-14(9-20)5-15(4-13)10-20;1-10-11(2)14-8-12(10)9-15(14)16(17)18-13-6-4-3-5-7-13/h2*11-20H,3-10H2,1-2H3;11-18H,3-10H2,1-2H3;10-15H,3-9H2,1-2H3
InChIKeyGWENXSBHYPPMIV-UHFFFAOYSA-N
MW1185.81 g/mol
LogP17.42
Rot. Bonds9

About 1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2-bicyclo[2.2.1]heptanylmethyl 3,4-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate;cyclohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;cyclohexyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2-bicyclo[2.2.1]heptanylmethyl 3,4-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate;cyclohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;cyclohexyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 158384349) has the molecular formula C78H120O8 and a molecular weight of 1185.81 g/mol. Its IUPAC name is 1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2-bicyclo[2.2.1]heptanylmethyl 3,4-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate;cyclohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;cyclohexyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2-bicyclo[2.2.1]heptanylmethyl 3,4-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate;cyclohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;cyclohexyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID158384349
Molecular FormulaC78H120O8
Molecular Weight1185.81 g/mol
Exact Mass1184.90
IUPAC Name1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2-bicyclo[2.2.1]heptanylmethyl 3,4-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate;cyclohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;cyclohexyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC1C(C)C2CC1C1C3CC(C(=O)OC4CCCCC4)C(C3)C21.CC1C2CC(C(=O)OC34CC5CC(CC(C5)C3)C4)C(C2)C1C.CC1C2CC(C(=O)OC3CCCCC3)C(C2)C1C.CC1CC2C3CC(CC3C(=O)OCC3CC4CCC3C4)C2C1C
InChIInChI=1S/2C21H32O2.C20H30O2.C16H26O2/c1-11-5-18-17-8-15(20(18)12(11)2)9-19(17)21(22)23-10-16-7-13-3-4-14(16)6-13;1-11-12(2)16-10-15(11)19-13-8-17(20(16)19)18(9-13)21(22)23-14-6-4-3-5-7-14;1-11-12(2)17-6-16(11)7-18(17)19(21)22-20-8-13-3-14(9-20)5-15(4-13)10-20;1-10-11(2)14-8-12(10)9-15(14)16(17)18-13-6-4-3-5-7-13/h2*11-20H,3-10H2,1-2H3;11-18H,3-10H2,1-2H3;10-15H,3-9H2,1-2H3
InChIKeyGWENXSBHYPPMIV-UHFFFAOYSA-N
XLogP17.42
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001185.81
LogP ≤ 517.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze 1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2-bicyclo[2.2.1]heptanylmethyl 3,4-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate;cyclohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;cyclohexyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate with MolForge

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Related Compounds

1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;cyclohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 158636859
1-adamantyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 59060397
1-adamantylmethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-bicyclo[2.2.1]heptanylmethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;cyclohexyloxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methane
CID 159143207
ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetracyclo[6.2.1.13,6.02,7]dodecane
CID 91325864
1,3-dioxan-5-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 23561075
(1-ethylcyclohex-2-en-1-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 22967756
decyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 91445554
2-O-(1-adamantyl) 1-O-cyclohexyl oxalate
CID 57291435
methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tricyclo[5.2.1.02,6]decane
CID 90763273
7-oxabicyclo[2.2.1]heptan-2-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 59912491
cyclopentyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;ethane
CID 157102741
(2-cyclooctyloxy-2-oxoethyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 141353366

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2-bicyclo[2.2.1]heptanylmethyl 3,4-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate;cyclohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;cyclohexyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of 1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2-bicyclo[2.2.1]heptanylmethyl 3,4-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate;cyclohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;cyclohexyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 158384349) is 1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2-bicyclo[2.2.1]heptanylmethyl 3,4-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate;cyclohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;cyclohexyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for 1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2-bicyclo[2.2.1]heptanylmethyl 3,4-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate;cyclohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;cyclohexyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for 1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2-bicyclo[2.2.1]heptanylmethyl 3,4-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate;cyclohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;cyclohexyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC1C(C)C2CC1C1C3CC(C(=O)OC4CCCCC4)C(C3)C21.CC1C2CC(C(=O)OC34CC5CC(CC(C5)C3)C4)C(C2)C1C.CC1C2CC(C(=O)OC3CCCCC3)C(C2)C1C.CC1CC2C3CC(CC3C(=O)OCC3CC4CCC3C4)C2C1C.
What is the InChIKey of 1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2-bicyclo[2.2.1]heptanylmethyl 3,4-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate;cyclohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;cyclohexyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is GWENXSBHYPPMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H32O2.C20H30O2.C16H26O2/c1-11-5-18-17-8-15(20(18)12(11)2)9-19(17)21(22)23-10-16-7-13-3-4-14(16)6-13;1-11-12(2)16-10-15(11)19-13-8-17(20(16)19)18(9-13)21(22)23-14-6-4-3-5-7-14;1-11-12(2)17-6-16(11)7-18(17)19(21)22-20-8-13-3-14(9-20)5-15(4-13)10-20;1-10-11(2)14-8-12(10)9-15(14)16(17)18-13-6-4-3-5-7-13/h2*11-20H,3-10H2,1-2H3;11-18H,3-10H2,1-2H3;10-15H,3-9H2,1-2H3.
What are the key properties of 1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2-bicyclo[2.2.1]heptanylmethyl 3,4-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate;cyclohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;cyclohexyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2-bicyclo[2.2.1]heptanylmethyl 3,4-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate;cyclohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;cyclohexyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 1185.81 g/mol, XLogP of 17.42, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2-bicyclo[2.2.1]heptanylmethyl 3,4-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate;cyclohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;cyclohexyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 158384349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).