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

C54H96O11 — CID 158023318

IUPAC1-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
SMILESC.C.C.C.C.C.C.C.CCC(CC)(OC(=O)C(CC(C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2)C1C(=O)OC(=O)C1C)CC1C(C)C2CC1C1COC(=O)C21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C46H64O11.8CH4/c1-5-46(6-2,42-13-25-7-26(14-42)9-27(8-25)15-42)57-38(48)29(10-30-23(3)31-12-32(30)34-19-54-40(50)36(31)34)11-33(35-24(4)37(47)55-41(35)51)39(49)56-45-18-28-16-43(52,21-45)20-44(53,17-28)22-45;;;;;;;;/h23-36,52-53H,5-22H2,1-4H3;8*1H4
InChIKeyFGHUKWODHXQVFH-UHFFFAOYSA-N
MW921.35 g/mol
LogP11.17
Rot. Bonds12

About 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

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 (PubChem CID 158023318) has the molecular formula C54H96O11 and a molecular weight of 921.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID158023318
Molecular FormulaC54H96O11
Molecular Weight921.35 g/mol
Exact Mass920.70
IUPAC Name1-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
SMILESC.C.C.C.C.C.C.C.CCC(CC)(OC(=O)C(CC(C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2)C1C(=O)OC(=O)C1C)CC1C(C)C2CC1C1COC(=O)C21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C46H64O11.8CH4/c1-5-46(6-2,42-13-25-7-26(14-42)9-27(8-25)15-42)57-38(48)29(10-30-23(3)31-12-32(30)34-19-54-40(50)36(31)34)11-33(35-24(4)37(47)55-41(35)51)39(49)56-45-18-28-16-43(52,21-45)20-44(53,17-28)22-45;;;;;;;;/h23-36,52-53H,5-22H2,1-4H3;8*1H4
InChIKeyFGHUKWODHXQVFH-UHFFFAOYSA-N
XLogP11.17
TPSA162.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.35
LogP ≤ 511.17
H-Bond Donors ≤ 52
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-[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 with MolForge

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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
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
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
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-[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
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
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
[3-[2-(1-adamantyl)propan-2-yloxy]-5-hydroxy-1-adamantyl] 2-methylbutanoate
CID 58975853
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
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 160580159
5-O-[2-(1-adamantyl)butan-2-yl] 3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane
CID 157317864
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate
CID 91346549

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.C.C.C.C.C.CCC(CC)(OC(=O)C(CC(C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2)C1C(=O)OC(=O)C1C)CC1C(C)C2CC1C1COC(=O)C21)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 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?
The InChIKey is FGHUKWODHXQVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64O11.8CH4/c1-5-46(6-2,42-13-25-7-26(14-42)9-27(8-25)15-42)57-38(48)29(10-30-23(3)31-12-32(30)34-19-54-40(50)36(31)34)11-33(35-24(4)37(47)55-41(35)51)39(49)56-45-18-28-16-43(52,21-45)20-44(53,17-28)22-45;;;;;;;;/h23-36,52-53H,5-22H2,1-4H3;8*1H4.
What are the key properties of 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?
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 has a molecular weight of 921.35 g/mol, XLogP of 11.17, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158023318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).