1-O-(3-hydroxy-1-adamantyl) 4-O-(2-methyl-2-adamantyl) 3-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate

C44H62O9 — CID 20771691

IUPAC1-O-(3-hydroxy-1-adamantyl) 4-O-(2-methyl-2-adamantyl) 3-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate
SMILESCC(OC1CC2CC1C1CCCC21)C1C(=O)OC(=O)C1C(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C44H62O9/c1-22(50-33-16-27-15-32(33)31-8-6-7-30(27)31)34-35(37(46)51-36(34)45)41(4,39(48)52-42(5)28-11-23-9-24(13-28)14-29(42)12-23)40(2,3)38(47)53-44-19-25-10-26(20-44)18-43(49,17-25)21-44/h22-35,49H,6-21H2,1-5H3
InChIKeyJHICLLAGDYFPQJ-UHFFFAOYSA-N
MW734.97 g/mol
LogP6.95
Rot. Bonds9

About 1-O-(3-hydroxy-1-adamantyl) 4-O-(2-methyl-2-adamantyl) 3-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate

1-O-(3-hydroxy-1-adamantyl) 4-O-(2-methyl-2-adamantyl) 3-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate (PubChem CID 20771691) has the molecular formula C44H62O9 and a molecular weight of 734.97 g/mol. Its IUPAC name is 1-O-(3-hydroxy-1-adamantyl) 4-O-(2-methyl-2-adamantyl) 3-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate.

Molecular Properties

Compound Name1-O-(3-hydroxy-1-adamantyl) 4-O-(2-methyl-2-adamantyl) 3-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate
PubChem CID20771691
Molecular FormulaC44H62O9
Molecular Weight734.97 g/mol
Exact Mass734.44
IUPAC Name1-O-(3-hydroxy-1-adamantyl) 4-O-(2-methyl-2-adamantyl) 3-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate
SMILESCC(OC1CC2CC1C1CCCC21)C1C(=O)OC(=O)C1C(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C44H62O9/c1-22(50-33-16-27-15-32(33)31-8-6-7-30(27)31)34-35(37(46)51-36(34)45)41(4,39(48)52-42(5)28-11-23-9-24(13-28)14-29(42)12-23)40(2,3)38(47)53-44-19-25-10-26(20-44)18-43(49,17-25)21-44/h22-35,49H,6-21H2,1-5H3
InChIKeyJHICLLAGDYFPQJ-UHFFFAOYSA-N
XLogP6.95
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.97
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 1-O-(3-hydroxy-1-adamantyl) 4-O-(2-methyl-2-adamantyl) 3-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate?
The IUPAC name of 1-O-(3-hydroxy-1-adamantyl) 4-O-(2-methyl-2-adamantyl) 3-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate (CID 20771691) is 1-O-(3-hydroxy-1-adamantyl) 4-O-(2-methyl-2-adamantyl) 3-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate.
What is the SMILES notation for 1-O-(3-hydroxy-1-adamantyl) 4-O-(2-methyl-2-adamantyl) 3-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate?
The canonical SMILES for 1-O-(3-hydroxy-1-adamantyl) 4-O-(2-methyl-2-adamantyl) 3-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate is CC(OC1CC2CC1C1CCCC21)C1C(=O)OC(=O)C1C(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 1-O-(3-hydroxy-1-adamantyl) 4-O-(2-methyl-2-adamantyl) 3-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate?
The InChIKey is JHICLLAGDYFPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62O9/c1-22(50-33-16-27-15-32(33)31-8-6-7-30(27)31)34-35(37(46)51-36(34)45)41(4,39(48)52-42(5)28-11-23-9-24(13-28)14-29(42)12-23)40(2,3)38(47)53-44-19-25-10-26(20-44)18-43(49,17-25)21-44/h22-35,49H,6-21H2,1-5H3.
What are the key properties of 1-O-(3-hydroxy-1-adamantyl) 4-O-(2-methyl-2-adamantyl) 3-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate?
1-O-(3-hydroxy-1-adamantyl) 4-O-(2-methyl-2-adamantyl) 3-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate has a molecular weight of 734.97 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-hydroxy-1-adamantyl) 4-O-(2-methyl-2-adamantyl) 3-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate is sourced from PubChem (CID 20771691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).