cyclohexylmethoxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 10-(2-methylprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(2-oxo-1-adamantyl)oxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate

C63H88O16 — CID 159216228

IUPACcyclohexylmethoxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 10-(2-methylprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(2-oxo-1-adamantyl)oxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
SMILESC=C(C)C(=O)OC1CC2CC(C(=O)OCOC34CC5CC(CC(C5)C3=O)C4)C1C2.C=C(C)C(=O)OC1CC2CC(C(=O)OCOCC3CCCCC3)C1C2.C=C(C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OCOCC)C21
InChIInChI=1S/C23H30O6.C20H28O5.C20H30O5/c1-12(2)21(25)29-19-8-13-6-17(19)18(7-13)22(26)27-11-28-23-9-14-3-15(10-23)5-16(4-14)20(23)24;1-4-23-9-24-20(22)14-6-11-5-13(14)18-15-7-12(17(11)18)8-16(15)25-19(21)10(2)3;1-13(2)19(21)25-18-10-15-8-16(18)17(9-15)20(22)24-12-23-11-14-6-4-3-5-7-14/h13-19H,1,3-11H2,2H3;11-18H,2,4-9H2,1,3H3;14-18H,1,3-12H2,2H3
InChIKeyKRCJROVGHMKYOR-UHFFFAOYSA-N
MW1101.38 g/mol
LogP9.74
Rot. Bonds19

About cyclohexylmethoxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 10-(2-methylprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(2-oxo-1-adamantyl)oxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate

cyclohexylmethoxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 10-(2-methylprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(2-oxo-1-adamantyl)oxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 159216228) has the molecular formula C63H88O16 and a molecular weight of 1101.38 g/mol. Its IUPAC name is cyclohexylmethoxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 10-(2-methylprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(2-oxo-1-adamantyl)oxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namecyclohexylmethoxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 10-(2-methylprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(2-oxo-1-adamantyl)oxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID159216228
Molecular FormulaC63H88O16
Molecular Weight1101.38 g/mol
Exact Mass1100.61
IUPAC Namecyclohexylmethoxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 10-(2-methylprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(2-oxo-1-adamantyl)oxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
SMILESC=C(C)C(=O)OC1CC2CC(C(=O)OCOC34CC5CC(CC(C5)C3=O)C4)C1C2.C=C(C)C(=O)OC1CC2CC(C(=O)OCOCC3CCCCC3)C1C2.C=C(C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OCOCC)C21
InChIInChI=1S/C23H30O6.C20H28O5.C20H30O5/c1-12(2)21(25)29-19-8-13-6-17(19)18(7-13)22(26)27-11-28-23-9-14-3-15(10-23)5-16(4-14)20(23)24;1-4-23-9-24-20(22)14-6-11-5-13(14)18-15-7-12(17(11)18)8-16(15)25-19(21)10(2)3;1-13(2)19(21)25-18-10-15-8-16(18)17(9-15)20(22)24-12-23-11-14-6-4-3-5-7-14/h13-19H,1,3-11H2,2H3;11-18H,2,4-9H2,1,3H3;14-18H,1,3-12H2,2H3
InChIKeyKRCJROVGHMKYOR-UHFFFAOYSA-N
XLogP9.74
TPSA202.56 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.38
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze cyclohexylmethoxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 10-(2-methylprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(2-oxo-1-adamantyl)oxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

1-adamantylmethoxymethyl 10-(2-methylprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;cyclohexylmethoxymethyl 10-(2-methylprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;cyclohexyloxymethyl 10-(2-methylprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 160519402
ethoxymethyl 10-(2-hydroxyprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 143156816
ethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;ethoxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methane;(4-oxo-2-adamantyl)methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 158185393
cyclohexylmethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;cyclohexylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;(4-oxo-2-adamantyl)oxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 161407391
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
1-adamantylmethoxymethyl 10-(2-tert-butyl-4,4-dimethylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 89298658
1-adamantylmethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;1-bicyclo[2.2.1]heptanylmethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-bicyclo[2.2.1]heptanyloxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methane
CID 160529540
methane;(4-oxo-2-adamantyl)oxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 160989366
cyclopentyloxymethyl acetate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate
CID 143448458
1-adamantylmethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;1-adamantylmethoxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 162094763
cycloheptyloxymethyl 2-methylprop-2-enoate;cyclohexylmethoxymethyl 2-methylprop-2-enoate;cyclopentylmethoxymethyl 2-methylprop-2-enoate;(2-methyl-2-adamantyl)methoxymethyl 2-methylprop-2-enoate
CID 159774574
2-adamantyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;methane;methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 157172570

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethoxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 10-(2-methylprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(2-oxo-1-adamantyl)oxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of cyclohexylmethoxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 10-(2-methylprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(2-oxo-1-adamantyl)oxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate (CID 159216228) is cyclohexylmethoxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 10-(2-methylprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(2-oxo-1-adamantyl)oxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for cyclohexylmethoxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 10-(2-methylprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(2-oxo-1-adamantyl)oxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for cyclohexylmethoxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 10-(2-methylprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(2-oxo-1-adamantyl)oxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate is C=C(C)C(=O)OC1CC2CC(C(=O)OCOC34CC5CC(CC(C5)C3=O)C4)C1C2.C=C(C)C(=O)OC1CC2CC(C(=O)OCOCC3CCCCC3)C1C2.C=C(C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OCOCC)C21.
What is the InChIKey of cyclohexylmethoxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 10-(2-methylprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(2-oxo-1-adamantyl)oxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KRCJROVGHMKYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O6.C20H28O5.C20H30O5/c1-12(2)21(25)29-19-8-13-6-17(19)18(7-13)22(26)27-11-28-23-9-14-3-15(10-23)5-16(4-14)20(23)24;1-4-23-9-24-20(22)14-6-11-5-13(14)18-15-7-12(17(11)18)8-16(15)25-19(21)10(2)3;1-13(2)19(21)25-18-10-15-8-16(18)17(9-15)20(22)24-12-23-11-14-6-4-3-5-7-14/h13-19H,1,3-11H2,2H3;11-18H,2,4-9H2,1,3H3;14-18H,1,3-12H2,2H3.
What are the key properties of cyclohexylmethoxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 10-(2-methylprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(2-oxo-1-adamantyl)oxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?
cyclohexylmethoxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 10-(2-methylprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(2-oxo-1-adamantyl)oxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 1101.38 g/mol, XLogP of 9.74, 19 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethoxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 10-(2-methylprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(2-oxo-1-adamantyl)oxymethyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 159216228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).