1-O-(2-methyl-2-adamantyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2,3,3-trimethylbutanedioate

C42H56O10 — CID 20771690

IUPAC1-O-(2-methyl-2-adamantyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2,3,3-trimethylbutanedioate
SMILESCC(OC12CC3CC(CC(C3)C1)C2)C1C(=O)OC(=O)C1C(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(C)(C)C(=O)OC12CC3CC(C(=O)O1)C2C3
InChIInChI=1S/C42H56O10/c1-20(49-41-16-23-7-24(17-41)9-25(8-23)18-41)31-32(35(45)48-34(31)44)39(4,37(47)51-40(5)27-10-21-6-22(12-27)13-28(40)11-21)38(2,3)36(46)52-42-19-26-14-29(30(42)15-26)33(43)50-42/h20-32H,6-19H2,1-5H3
InChIKeyXOBAOFKCJDNRAR-UHFFFAOYSA-N
MW720.90 g/mol
LogP6.31
Rot. Bonds9

About 1-O-(2-methyl-2-adamantyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2,3,3-trimethylbutanedioate

1-O-(2-methyl-2-adamantyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2,3,3-trimethylbutanedioate (PubChem CID 20771690) has the molecular formula C42H56O10 and a molecular weight of 720.90 g/mol. Its IUPAC name is 1-O-(2-methyl-2-adamantyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2,3,3-trimethylbutanedioate.

Molecular Properties

Compound Name1-O-(2-methyl-2-adamantyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2,3,3-trimethylbutanedioate
PubChem CID20771690
Molecular FormulaC42H56O10
Molecular Weight720.90 g/mol
Exact Mass720.39
IUPAC Name1-O-(2-methyl-2-adamantyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2,3,3-trimethylbutanedioate
SMILESCC(OC12CC3CC(CC(C3)C1)C2)C1C(=O)OC(=O)C1C(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(C)(C)C(=O)OC12CC3CC(C(=O)O1)C2C3
InChIInChI=1S/C42H56O10/c1-20(49-41-16-23-7-24(17-41)9-25(8-23)18-41)31-32(35(45)48-34(31)44)39(4,37(47)51-40(5)27-10-21-6-22(12-27)13-28(40)11-21)38(2,3)36(46)52-42-19-26-14-29(30(42)15-26)33(43)50-42/h20-32H,6-19H2,1-5H3
InChIKeyXOBAOFKCJDNRAR-UHFFFAOYSA-N
XLogP6.31
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.90
LogP ≤ 56.31
H-Bond Donors ≤ 50
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-methyl-2-adamantyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2,3,3-trimethylbutanedioate with MolForge

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Related Compounds

2,2-Difluoro-4-methyl-3-[3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyadamantane-1-carbonyl]oxypentanoate
CID 164746472
3-(2-Acetyloxycyclohexyl)oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(1-adamantylmethoxy)-3-methylbutanoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-(1-adamantylmethoxy)-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[5-(2-adamantyloxycarbonyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-butoxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-cyclohexyloxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-methoxyethoxy)-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-methoxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[4-oxo-4-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-7-yl)oxy]butanoyl]oxy-3-(trifluoromethyl)butanoate
CID 165058387
Tricyclo[4.4.0.0(3,8)]decane-4,10-diol, bis(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-4-ylcarboxylate)-
CID 583809
(2-Methyl-2-adamantyl) 2-[4-[3-(6-ethoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate
CID 20611896
(2-Methyl-2-adamantyl) 2-[4-[3-(6-methoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate
CID 20611897
(2-Methyl-2-adamantyl) 2-methyl-2-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate
CID 20625865
(2-Methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate
CID 20625869
(2-Methyl-2-adamantyl) 2-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate
CID 20745619
(2-Methyl-2-adamantyl) 2-methyl-2-[4-[3-(3-methyl-1,4-dioxepan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]propanoate
CID 20754257
(2-Methyl-2-adamantyl) 2-methyl-2-[4-[3-(5-methyl-2-oxo-1,3-dioxolan-4-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]propanoate
CID 20754258
(2-Methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2-methylpropanoate
CID 20771688
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

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methyl-2-adamantyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2,3,3-trimethylbutanedioate?
The IUPAC name of 1-O-(2-methyl-2-adamantyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2,3,3-trimethylbutanedioate (CID 20771690) is 1-O-(2-methyl-2-adamantyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2,3,3-trimethylbutanedioate.
What is the SMILES notation for 1-O-(2-methyl-2-adamantyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2,3,3-trimethylbutanedioate?
The canonical SMILES for 1-O-(2-methyl-2-adamantyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2,3,3-trimethylbutanedioate is CC(OC12CC3CC(CC(C3)C1)C2)C1C(=O)OC(=O)C1C(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(C)(C)C(=O)OC12CC3CC(C(=O)O1)C2C3.
What is the InChIKey of 1-O-(2-methyl-2-adamantyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2,3,3-trimethylbutanedioate?
The InChIKey is XOBAOFKCJDNRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56O10/c1-20(49-41-16-23-7-24(17-41)9-25(8-23)18-41)31-32(35(45)48-34(31)44)39(4,37(47)51-40(5)27-10-21-6-22(12-27)13-28(40)11-21)38(2,3)36(46)52-42-19-26-14-29(30(42)15-26)33(43)50-42/h20-32H,6-19H2,1-5H3.
What are the key properties of 1-O-(2-methyl-2-adamantyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2,3,3-trimethylbutanedioate?
1-O-(2-methyl-2-adamantyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2,3,3-trimethylbutanedioate has a molecular weight of 720.90 g/mol, XLogP of 6.31, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methyl-2-adamantyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2,3,3-trimethylbutanedioate is sourced from PubChem (CID 20771690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).