ditert-butyl 5-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate;methane

C44H76O11 — CID 159408458

IUPACditert-butyl 5-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate;methane
SMILESC.C.C.C.C.C.CC1C(=O)OC(=O)C1C(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC12CC3CC(C(=O)OC(C)(C)C)(C1)CC(C(=O)OC(C)(C)C)(C3)C2
InChIInChI=1S/C38H52O11.6CH4/c1-18-21(23-10-22(18)27-25(23)14-45-30(27)41)9-24(26-19(2)28(39)46-31(26)42)29(40)47-38-13-20-11-36(16-38,32(43)48-34(3,4)5)15-37(12-20,17-38)33(44)49-35(6,7)8;;;;;;/h18-27H,9-17H2,1-8H3;6*1H4
InChIKeyLOGPMFWNQYRKJE-UHFFFAOYSA-N
MW781.08 g/mol
LogP8.77
Rot. Bonds7

About ditert-butyl 5-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate;methane

ditert-butyl 5-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate;methane (PubChem CID 159408458) has the molecular formula C44H76O11 and a molecular weight of 781.08 g/mol. Its IUPAC name is ditert-butyl 5-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate;methane.

Molecular Properties

Compound Nameditert-butyl 5-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate;methane
PubChem CID159408458
Molecular FormulaC44H76O11
Molecular Weight781.08 g/mol
Exact Mass780.54
IUPAC Nameditert-butyl 5-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate;methane
SMILESC.C.C.C.C.C.CC1C(=O)OC(=O)C1C(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC12CC3CC(C(=O)OC(C)(C)C)(C1)CC(C(=O)OC(C)(C)C)(C3)C2
InChIInChI=1S/C38H52O11.6CH4/c1-18-21(23-10-22(18)27-25(23)14-45-30(27)41)9-24(26-19(2)28(39)46-31(26)42)29(40)47-38-13-20-11-36(16-38,32(43)48-34(3,4)5)15-37(12-20,17-38)33(44)49-35(6,7)8;;;;;;/h18-27H,9-17H2,1-8H3;6*1H4
InChIKeyLOGPMFWNQYRKJE-UHFFFAOYSA-N
XLogP8.77
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.08
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ditert-butyl 5-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate;methane with MolForge

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Related Compounds

1-O-[3-(1-adamantyl)pentan-3-yl] 5-O-(3,5-dihydroxy-1-adamantyl) 4-(4-methyl-2,5-dioxooxolan-3-yl)-2-[(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl]pentanedioate;methane
CID 158023318
1-O-[2-(1-adamantyl)-3-methylbutan-2-yl] 5-O-(3-hydroxy-1-adamantyl) 4-(4-methyl-2,5-dioxooxolan-3-yl)-2-[(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl]pentanedioate
CID 23531145
tert-butyl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate;methane
CID 160773470
1-O-(3,5-dihydroxy-1-adamantyl) 5-O-[3-(oxan-2-yloxycarbonyl)-1-adamantyl] 2,4-dimethyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-4-[(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl]pentanedioate
CID 23531163
6-(1-adamantyloxycarbonyl)-2-ethyl-9-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid
CID 20632538
1-O-[2-(3-hydroxy-1-adamantyl)propan-2-yl] 6-O-(4-oxo-1-adamantyl) 2,3,3,5-tetramethyl-5-[2-(4-methyl-2,5-dioxooxolan-3-yl)propan-2-yl]-2-[2-methyl-2-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propyl]hexanedioate;methane
CID 160554836
tert-butyl 3-(2-aminoacetyl)oxy-5-hydroxyadamantane-1-carboxylate
CID 118879369
tert-butyl acetate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,4-dimethyloxolane-2,5-dione;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate
CID 160940720
tert-butyl 3-methyl-5-(2-methylbutanoyloxy)adamantane-1-carboxylate;ethyl acetate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane
CID 162217763
2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ditert-butyl 5-(2,2-dimethylbutanoyloxy)adamantane-1,3-dicarboxylate;(1-ethylcyclopentyl) 3-(2,2-dimethylbutanoyloxy)-5-hydroxyadamantane-1-carboxylate;2-methylbutan-2-yl 3-(2,2-dimethylbutanoyloxy)-6-oxoadamantane-1-carboxylate
CID 160669214
2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 91553912
1-O-(3,5-dihydroxy-1-adamantyl) 5-O-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate
CID 20622099

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 5-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate;methane?
The IUPAC name of ditert-butyl 5-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate;methane (CID 159408458) is ditert-butyl 5-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate;methane.
What is the SMILES notation for ditert-butyl 5-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate;methane?
The canonical SMILES for ditert-butyl 5-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate;methane is C.C.C.C.C.C.CC1C(=O)OC(=O)C1C(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC12CC3CC(C(=O)OC(C)(C)C)(C1)CC(C(=O)OC(C)(C)C)(C3)C2.
What is the InChIKey of ditert-butyl 5-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate;methane?
The InChIKey is LOGPMFWNQYRKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52O11.6CH4/c1-18-21(23-10-22(18)27-25(23)14-45-30(27)41)9-24(26-19(2)28(39)46-31(26)42)29(40)47-38-13-20-11-36(16-38,32(43)48-34(3,4)5)15-37(12-20,17-38)33(44)49-35(6,7)8;;;;;;/h18-27H,9-17H2,1-8H3;6*1H4.
What are the key properties of ditert-butyl 5-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate;methane?
ditert-butyl 5-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate;methane has a molecular weight of 781.08 g/mol, XLogP of 8.77, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 5-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate;methane is sourced from PubChem (CID 159408458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).