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

C91H152O15 — CID 159143207

IUPAC1-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
SMILESC.C.C.C.C.C.CCC(C)(C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OCOC3CCCCC3)C21.CCC(C)(C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OCOCC34CC5CC(CC(C5)C3)C4)C21.CCC(C)(C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OCOCC3CC4CCC3C4)C21
InChIInChI=1S/C31H46O5.C28H42O5.C26H40O5.6CH4/c1-4-30(2,3)29(33)36-25-11-21-10-24(25)27-22-8-20(26(21)27)9-23(22)28(32)35-16-34-15-31-12-17-5-18(13-31)7-19(6-17)14-31;1-4-28(2,3)27(30)33-23-12-18-11-22(23)25-20-9-17(24(18)25)10-21(20)26(29)32-14-31-13-19-8-15-5-6-16(19)7-15;1-4-26(2,3)25(28)31-21-13-16-12-20(21)23-18-10-15(22(16)23)11-19(18)24(27)30-14-29-17-8-6-5-7-9-17;;;;;;/h17-27H,4-16H2,1-3H3;15-25H,4-14H2,1-3H3;15-23H,4-14H2,1-3H3;6*1H4
InChIKeyKIISQIQGSBZBEA-UHFFFAOYSA-N
MW1486.20 g/mol
LogP20.14
Rot. Bonds23

About 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

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 (PubChem CID 159143207) has the molecular formula C91H152O15 and a molecular weight of 1486.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID159143207
Molecular FormulaC91H152O15
Molecular Weight1486.20 g/mol
Exact Mass1485.11
IUPAC Name1-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
SMILESC.C.C.C.C.C.CCC(C)(C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OCOC3CCCCC3)C21.CCC(C)(C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OCOCC34CC5CC(CC(C5)C3)C4)C21.CCC(C)(C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OCOCC3CC4CCC3C4)C21
InChIInChI=1S/C31H46O5.C28H42O5.C26H40O5.6CH4/c1-4-30(2,3)29(33)36-25-11-21-10-24(25)27-22-8-20(26(21)27)9-23(22)28(32)35-16-34-15-31-12-17-5-18(13-31)7-19(6-17)14-31;1-4-28(2,3)27(30)33-23-12-18-11-22(23)25-20-9-17(24(18)25)10-21(20)26(29)32-14-31-13-19-8-15-5-6-16(19)7-15;1-4-26(2,3)25(28)31-21-13-16-12-20(21)23-18-10-15(22(16)23)11-19(18)24(27)30-14-29-17-8-6-5-7-9-17;;;;;;/h17-27H,4-16H2,1-3H3;15-25H,4-14H2,1-3H3;15-23H,4-14H2,1-3H3;6*1H4
InChIKeyKIISQIQGSBZBEA-UHFFFAOYSA-N
XLogP20.14
TPSA185.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001486.20
LogP ≤ 520.14
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'}

Analyze 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 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;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
2-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]heptanylmethoxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 161083585
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-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
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 10-(2-tert-butyl-4,4-dimethylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 89298658
methane;(4-oxo-2-adamantyl)oxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 160989366
1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;methane
CID 158367897
1-adamantylmethoxymethyl 2,2-dimethylbutanoate;ethane
CID 91584350
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.C.C.C.CCC(C)(C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OCOC3CCCCC3)C21.CCC(C)(C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OCOCC34CC5CC(CC(C5)C3)C4)C21.CCC(C)(C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OCOCC3CC4CCC3C4)C21.
What is the InChIKey of 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?
The InChIKey is KIISQIQGSBZBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O5.C28H42O5.C26H40O5.6CH4/c1-4-30(2,3)29(33)36-25-11-21-10-24(25)27-22-8-20(26(21)27)9-23(22)28(32)35-16-34-15-31-12-17-5-18(13-31)7-19(6-17)14-31;1-4-28(2,3)27(30)33-23-12-18-11-22(23)25-20-9-17(24(18)25)10-21(20)26(29)32-14-31-13-19-8-15-5-6-16(19)7-15;1-4-26(2,3)25(28)31-21-13-16-12-20(21)23-18-10-15(22(16)23)11-19(18)24(27)30-14-29-17-8-6-5-7-9-17;;;;;;/h17-27H,4-16H2,1-3H3;15-25H,4-14H2,1-3H3;15-23H,4-14H2,1-3H3;6*1H4.
What are the key properties of 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?
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 has a molecular weight of 1486.20 g/mol, XLogP of 20.14, 23 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159143207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).