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

C63H112O11 — CID 160554836

IUPAC1-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
SMILESC.C.C.C.C.C.C.C.CC1C(=O)OC(=O)C1C(C)(C)C(C)(CC(C)(C)C(C)(CC(C)(C)C1C(C)C2CC1C1COC(=O)C21)C(=O)OC(C)(C)C12CC3CC(CC(O)(C3)C1)C2)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C55H80O11.8CH4/c1-28-35-16-36(37-24-63-43(58)38(35)37)39(28)47(3,4)25-51(11,45(60)65-50(9,10)53-17-31-13-32(18-53)20-54(62,19-31)27-53)48(5,6)26-52(12,49(7,8)40-29(2)42(57)64-44(40)59)46(61)66-55-21-30-14-33(22-55)41(56)34(15-30)23-55;;;;;;;;/h28-40,62H,13-27H2,1-12H3;8*1H4
InChIKeyQYNTYPGJRUHMMU-UHFFFAOYSA-N
MW1045.58 g/mol
LogP14.32
Rot. Bonds13

About 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

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 (PubChem CID 160554836) has the molecular formula C63H112O11 and a molecular weight of 1045.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID160554836
Molecular FormulaC63H112O11
Molecular Weight1045.58 g/mol
Exact Mass1044.82
IUPAC Name1-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
SMILESC.C.C.C.C.C.C.C.CC1C(=O)OC(=O)C1C(C)(C)C(C)(CC(C)(C)C(C)(CC(C)(C)C1C(C)C2CC1C1COC(=O)C21)C(=O)OC(C)(C)C12CC3CC(CC(O)(C3)C1)C2)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C55H80O11.8CH4/c1-28-35-16-36(37-24-63-43(58)38(35)37)39(28)47(3,4)25-51(11,45(60)65-50(9,10)53-17-31-13-32(18-53)20-54(62,19-31)27-53)48(5,6)26-52(12,49(7,8)40-29(2)42(57)64-44(40)59)46(61)66-55-21-30-14-33(22-55)41(56)34(15-30)23-55;;;;;;;;/h28-40,62H,13-27H2,1-12H3;8*1H4
InChIKeyQYNTYPGJRUHMMU-UHFFFAOYSA-N
XLogP14.32
TPSA159.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.58
LogP ≤ 514.32
H-Bond Donors ≤ 51
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 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-(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
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
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 162069874
7-[2-(3-hydroxy-1-adamantyl)propan-2-yloxy]-2,6-dimethyl-7-oxo-4-[2-(4-oxo-1-adamantyl)propan-2-yloxycarbonyl]heptanoic acid
CID 59987184
2-(3-hydroxy-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 21063578
1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 3-O-(3-hydroxy-1-adamantyl) 5-O-[2-(3-hydroxy-1-adamantyl)propan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 22964829
5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 3-O-(3-hydroxy-1-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane
CID 158585360
1-O-[2-(1-adamantyl)propan-2-yl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate;methane;4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 158970368
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.C.C.C.C.C.CC1C(=O)OC(=O)C1C(C)(C)C(C)(CC(C)(C)C(C)(CC(C)(C)C1C(C)C2CC1C1COC(=O)C21)C(=O)OC(C)(C)C12CC3CC(CC(O)(C3)C1)C2)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.
What is the InChIKey of 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?
The InChIKey is QYNTYPGJRUHMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H80O11.8CH4/c1-28-35-16-36(37-24-63-43(58)38(35)37)39(28)47(3,4)25-51(11,45(60)65-50(9,10)53-17-31-13-32(18-53)20-54(62,19-31)27-53)48(5,6)26-52(12,49(7,8)40-29(2)42(57)64-44(40)59)46(61)66-55-21-30-14-33(22-55)41(56)34(15-30)23-55;;;;;;;;/h28-40,62H,13-27H2,1-12H3;8*1H4.
What are the key properties of 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?
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 has a molecular weight of 1045.58 g/mol, XLogP of 14.32, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160554836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).