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

C46H64O10 — CID 23531145

IUPAC1-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
SMILESCC1C(=O)OC(=O)C1C(CC(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC(C)(C(C)C)C12CC3CC(CC(C3)C1)C2)C(=O)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C46H64O10/c1-22(2)43(5,44-13-25-6-26(14-44)8-27(7-25)15-44)55-39(48)30(10-31-23(3)32-12-33(31)35-20-53-41(50)37(32)35)11-34(36-24(4)38(47)54-42(36)51)40(49)56-46-18-28-9-29(19-46)17-45(52,16-28)21-46/h22-37,52H,6-21H2,1-5H3
InChIKeyCBVXHCGBHRHDPT-UHFFFAOYSA-N
MW777.01 g/mol
LogP6.83
Rot. Bonds11

About 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

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 (PubChem CID 23531145) has the molecular formula C46H64O10 and a molecular weight of 777.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID23531145
Molecular FormulaC46H64O10
Molecular Weight777.01 g/mol
Exact Mass776.45
IUPAC Name1-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
SMILESCC1C(=O)OC(=O)C1C(CC(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC(C)(C(C)C)C12CC3CC(CC(C3)C1)C2)C(=O)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C46H64O10/c1-22(2)43(5,44-13-25-6-26(14-44)8-27(7-25)15-44)55-39(48)30(10-31-23(3)32-12-33(31)35-20-53-41(50)37(32)35)11-34(36-24(4)38(47)54-42(36)51)40(49)56-46-18-28-9-29(19-46)17-45(52,16-28)21-46/h22-37,52H,6-21H2,1-5H3
InChIKeyCBVXHCGBHRHDPT-UHFFFAOYSA-N
XLogP6.83
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.01
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(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 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
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
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 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
(3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate
CID 134214124
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
(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate
CID 160784293
(3-hydroxy-1-adamantyl) 2-ethyl-3-methylbutanoate
CID 129308989
2-(1-adamantyl)propan-2-yl 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 161469762
ethane;(3-hydroxy-1-adamantyl) 2-tert-butyl-4,4-dimethylpentanoate
CID 144531245
3-O-(3-hydroxy-1-adamantyl) 5-O-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl] 1-O-(2,2,3-trimethyl-5-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20622081

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C(=O)OC(=O)C1C(CC(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC(C)(C(C)C)C12CC3CC(CC(C3)C1)C2)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 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?
The InChIKey is CBVXHCGBHRHDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64O10/c1-22(2)43(5,44-13-25-6-26(14-44)8-27(7-25)15-44)55-39(48)30(10-31-23(3)32-12-33(31)35-20-53-41(50)37(32)35)11-34(36-24(4)38(47)54-42(36)51)40(49)56-46-18-28-9-29(19-46)17-45(52,16-28)21-46/h22-37,52H,6-21H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 777.01 g/mol, XLogP of 6.83, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23531145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).