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

C49H66O14 — CID 23531163

IUPAC1-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
SMILESCC1C(=O)OC(=O)C1C(C)(CC(C)(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC12CC3CC(C1)CC(C(=O)OC1CCCCO1)(C3)C2)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C49H66O14/c1-25-30-10-31(33-19-59-38(51)35(30)33)32(25)18-43(3,40(53)62-48-15-27-9-28(16-48)12-45(11-27,21-48)42(55)60-34-7-5-6-8-58-34)20-44(4,36-26(2)37(50)61-39(36)52)41(54)63-49-17-29-13-46(56,23-49)22-47(57,14-29)24-49/h25-36,56-57H,5-24H2,1-4H3
InChIKeyMJHWRKOTYYNXKB-UHFFFAOYSA-N
MW879.05 g/mol
LogP5.50
Rot. Bonds11

About 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

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 (PubChem CID 23531163) has the molecular formula C49H66O14 and a molecular weight of 879.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID23531163
Molecular FormulaC49H66O14
Molecular Weight879.05 g/mol
Exact Mass878.45
IUPAC Name1-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
SMILESCC1C(=O)OC(=O)C1C(C)(CC(C)(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC12CC3CC(C1)CC(C(=O)OC1CCCCO1)(C3)C2)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C49H66O14/c1-25-30-10-31(33-19-59-38(51)35(30)33)32(25)18-43(3,40(53)62-48-15-27-9-28(16-48)12-45(11-27,21-48)42(55)60-34-7-5-6-8-58-34)20-44(4,36-26(2)37(50)61-39(36)52)41(54)63-49-17-29-13-46(56,23-49)22-47(57,14-29)24-49/h25-36,56-57H,5-24H2,1-4H3
InChIKeyMJHWRKOTYYNXKB-UHFFFAOYSA-N
XLogP5.50
TPSA198.26 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.05
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

bis(oxan-2-yl) 5-[5-[(3,5-dihydroxy-1-adamantyl)oxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyadamantane-1,3-dicarboxylate;methane
CID 158863488
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-(2,2-dimethyl-5-oxooxolan-3-yl) 5-O-[3-hydroxy-5-(oxan-2-yloxycarbonyl)-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate;methane
CID 160911980
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
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
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
3-O-(3-hydroxy-1-adamantyl) 5-O-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl] 1-O-(oxan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20622083
2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 91553912
oxolan-2-yl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 139888995
oxan-2-yl adamantane-1-carboxylate
CID 22723774
bis(2-adamantyloxymethyl 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis(methyl 2,2-dimethylbutanoate);bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate)
CID 159502060

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C(=O)OC(=O)C1C(C)(CC(C)(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC12CC3CC(C1)CC(C(=O)OC1CCCCO1)(C3)C2)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.
What is the InChIKey of 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?
The InChIKey is MJHWRKOTYYNXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H66O14/c1-25-30-10-31(33-19-59-38(51)35(30)33)32(25)18-43(3,40(53)62-48-15-27-9-28(16-48)12-45(11-27,21-48)42(55)60-34-7-5-6-8-58-34)20-44(4,36-26(2)37(50)61-39(36)52)41(54)63-49-17-29-13-46(56,23-49)22-47(57,14-29)24-49/h25-36,56-57H,5-24H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 879.05 g/mol, XLogP of 5.50, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23531163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).