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

C44H70O9 — CID 20622083

IUPAC3-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
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OC1CCCCO1)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OC(C)(C(C)C)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C44H70O9/c1-9-38(6,35(46)52-40(8,28(2)3)41-16-29-14-30(17-41)19-42(48,18-29)26-41)25-39(7,24-37(4,5)34(45)51-33-12-10-11-13-50-33)36(47)53-44-22-31-15-32(23-44)21-43(49,20-31)27-44/h28-33,48-49H,9-27H2,1-8H3
InChIKeyWFIMDJVFZCTRMQ-UHFFFAOYSA-N
MW743.03 g/mol
LogP8.20
Rot. Bonds13

About 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

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 (PubChem CID 20622083) has the molecular formula C44H70O9 and a molecular weight of 743.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID20622083
Molecular FormulaC44H70O9
Molecular Weight743.03 g/mol
Exact Mass742.50
IUPAC Name3-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
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OC1CCCCO1)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OC(C)(C(C)C)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C44H70O9/c1-9-38(6,35(46)52-40(8,28(2)3)41-16-29-14-30(17-41)19-42(48,18-29)26-41)25-39(7,24-37(4,5)34(45)51-33-12-10-11-13-50-33)36(47)53-44-22-31-15-32(23-44)21-43(49,20-31)27-44/h28-33,48-49H,9-27H2,1-8H3
InChIKeyWFIMDJVFZCTRMQ-UHFFFAOYSA-N
XLogP8.20
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.03
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 5-O-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20622060
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
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
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
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-(2,2-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-hydroxy-1-adamantyl) 3-O-(2-methyl-2-adamantyl) 5-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59197519
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
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-hydroxy-1-adamantyl) 2-butan-2-yl-4,4-dimethyl-2-(trifluoromethyl)pentanoate
CID 123755105
(3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate
CID 134214124
(3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate
CID 130207603

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(CC(C)(CC(C)(C)C(=O)OC1CCCCO1)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OC(C)(C(C)C)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 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?
The InChIKey is WFIMDJVFZCTRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H70O9/c1-9-38(6,35(46)52-40(8,28(2)3)41-16-29-14-30(17-41)19-42(48,18-29)26-41)25-39(7,24-37(4,5)34(45)51-33-12-10-11-13-50-33)36(47)53-44-22-31-15-32(23-44)21-43(49,20-31)27-44/h28-33,48-49H,9-27H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 743.03 g/mol, XLogP of 8.20, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20622083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).