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

C78H110O15 — CID 160519402

IUPAC1-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
SMILESC=C(C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OCOC3CCCCC3)C21.C=C(C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OCOCC34CC5CC(CC(C5)C3)C4)C21.C=C(C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OCOCC3CCCCC3)C21
InChIInChI=1S/C29H40O5.C25H36O5.C24H34O5/c1-15(2)27(30)34-24-9-20-8-23(24)26-21-6-19(25(20)26)7-22(21)28(31)33-14-32-13-29-10-16-3-17(11-29)5-18(4-16)12-29;1-14(2)24(26)30-21-11-17-10-20(21)23-18-8-16(22(17)23)9-19(18)25(27)29-13-28-12-15-6-4-3-5-7-15;1-13(2)23(25)29-20-11-15-10-19(20)22-17-8-14(21(15)22)9-18(17)24(26)28-12-27-16-6-4-3-5-7-16/h16-26H,1,3-14H2,2H3;15-23H,1,3-13H2,2H3;14-22H,1,3-12H2,2H3
InChIKeyQUBQPJUIQUKHIZ-UHFFFAOYSA-N
MW1287.72 g/mol
LogP13.89
Rot. Bonds20

About 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

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 (PubChem CID 160519402) has the molecular formula C78H110O15 and a molecular weight of 1287.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID160519402
Molecular FormulaC78H110O15
Molecular Weight1287.72 g/mol
Exact Mass1286.78
IUPAC Name1-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
SMILESC=C(C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OCOC3CCCCC3)C21.C=C(C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OCOCC34CC5CC(CC(C5)C3)C4)C21.C=C(C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OCOCC3CCCCC3)C21
InChIInChI=1S/C29H40O5.C25H36O5.C24H34O5/c1-15(2)27(30)34-24-9-20-8-23(24)26-21-6-19(25(20)26)7-22(21)28(31)33-14-32-13-29-10-16-3-17(11-29)5-18(4-16)12-29;1-14(2)24(26)30-21-11-17-10-20(21)23-18-8-16(22(17)23)9-19(18)25(27)29-13-28-12-15-6-4-3-5-7-15;1-13(2)23(25)29-20-11-15-10-19(20)22-17-8-14(21(15)22)9-18(17)24(26)28-12-27-16-6-4-3-5-7-16/h16-26H,1,3-14H2,2H3;15-23H,1,3-13H2,2H3;14-22H,1,3-12H2,2H3
InChIKeyQUBQPJUIQUKHIZ-UHFFFAOYSA-N
XLogP13.89
TPSA185.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001287.72
LogP ≤ 513.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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 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 with MolForge

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Related Compounds

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
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
1-adamantylmethoxymethyl 10-(2-tert-butyl-4,4-dimethylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 89298658
cyclopentyloxymethyl acetate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate
CID 143448458
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
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
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
ethoxymethyl 10-(2-hydroxyprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 143156816
bis(1-adamantylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate);cyclohexyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 160929816
1-adamantylmethoxymethyl 6-[(2Z)-2-ethylidene-4,4-dimethylpentanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate
CID 173487579
(4-propan-2-ylcyclohexyl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 89094115
[(1S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate
CID 102408492

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OCOC3CCCCC3)C21.C=C(C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OCOCC34CC5CC(CC(C5)C3)C4)C21.C=C(C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OCOCC3CCCCC3)C21.
What is the InChIKey of 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?
The InChIKey is QUBQPJUIQUKHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O5.C25H36O5.C24H34O5/c1-15(2)27(30)34-24-9-20-8-23(24)26-21-6-19(25(20)26)7-22(21)28(31)33-14-32-13-29-10-16-3-17(11-29)5-18(4-16)12-29;1-14(2)24(26)30-21-11-17-10-20(21)23-18-8-16(22(17)23)9-19(18)25(27)29-13-28-12-15-6-4-3-5-7-15;1-13(2)23(25)29-20-11-15-10-19(20)22-17-8-14(21(15)22)9-18(17)24(26)28-12-27-16-6-4-3-5-7-16/h16-26H,1,3-14H2,2H3;15-23H,1,3-13H2,2H3;14-22H,1,3-12H2,2H3.
What are the key properties of 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?
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 has a molecular weight of 1287.72 g/mol, XLogP of 13.89, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160519402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).