bis(oxan-2-yl) 5-[2-methyl-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

C41H54O13 — CID 23531138

IUPACbis(oxan-2-yl) 5-[2-methyl-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
SMILESCC1C(=O)OC(=O)C1C(C)(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC12CC3CC(C(=O)OC4CCCCO4)(C1)CC(C(=O)OC1CCCCO1)(C3)C2
InChIInChI=1S/C41H54O13/c1-21-24-12-25(27-17-50-33(43)30(24)27)26(21)16-38(3,31-22(2)32(42)53-34(31)44)35(45)54-41-15-23-13-39(19-41,36(46)51-28-8-4-6-10-48-28)18-40(14-23,20-41)37(47)52-29-9-5-7-11-49-29/h21-31H,4-20H2,1-3H3
InChIKeyWUKQGWSTAPBJGL-UHFFFAOYSA-N
MW754.87 g/mol
LogP4.80
Rot. Bonds9

About bis(oxan-2-yl) 5-[2-methyl-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

bis(oxan-2-yl) 5-[2-methyl-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 (PubChem CID 23531138) has the molecular formula C41H54O13 and a molecular weight of 754.87 g/mol. Its IUPAC name is bis(oxan-2-yl) 5-[2-methyl-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.

Molecular Properties

Compound Namebis(oxan-2-yl) 5-[2-methyl-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
PubChem CID23531138
Molecular FormulaC41H54O13
Molecular Weight754.87 g/mol
Exact Mass754.36
IUPAC Namebis(oxan-2-yl) 5-[2-methyl-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
SMILESCC1C(=O)OC(=O)C1C(C)(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC12CC3CC(C(=O)OC4CCCCO4)(C1)CC(C(=O)OC1CCCCO1)(C3)C2
InChIInChI=1S/C41H54O13/c1-21-24-12-25(27-17-50-33(43)30(24)27)26(21)16-38(3,31-22(2)32(42)53-34(31)44)35(45)54-41-15-23-13-39(19-41,36(46)51-28-8-4-6-10-48-28)18-40(14-23,20-41)37(47)52-29-9-5-7-11-49-29/h21-31H,4-20H2,1-3H3
InChIKeyWUKQGWSTAPBJGL-UHFFFAOYSA-N
XLogP4.80
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.87
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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

3-[5-[1,1,1,2,2,4,4,5,5,5-Decafluoro-3-(oxan-2-yloxy)pentan-3-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(methoxymethoxy)-1-adamantyl]-2-methylpropyl]oxolane-2,5-dione
CID 23405442
(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-(5-methyl-2-oxo-1,3-dioxolan-4-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]propanoate
CID 20754258
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 21049766
Methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(3'-methyl-2'-oxospiro[adamantane-2,5'-oxolane]-3'-yl)butanoate
CID 22982302
Tert-butyl 6-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxo-3-[(4-oxo-1-adamantyl)oxy]propyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate
CID 23531119
Tert-butyl 3-[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)propanoyl]oxyadamantane-1-carboxylate
CID 23531120
Ditert-butyl 5-[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)propanoyl]oxyadamantane-1,3-dicarboxylate
CID 23531121
Tert-butyl 3-[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-carboxylate
CID 23531126
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
CID 23531127
2-(1-Adamantyl)propan-2-yl 2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
CID 23531129

Frequently Asked Questions

What is the IUPAC name of bis(oxan-2-yl) 5-[2-methyl-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?
The IUPAC name of bis(oxan-2-yl) 5-[2-methyl-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 (CID 23531138) is bis(oxan-2-yl) 5-[2-methyl-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.
What is the SMILES notation for bis(oxan-2-yl) 5-[2-methyl-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?
The canonical SMILES for bis(oxan-2-yl) 5-[2-methyl-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 is CC1C(=O)OC(=O)C1C(C)(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC12CC3CC(C(=O)OC4CCCCO4)(C1)CC(C(=O)OC1CCCCO1)(C3)C2.
What is the InChIKey of bis(oxan-2-yl) 5-[2-methyl-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?
The InChIKey is WUKQGWSTAPBJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54O13/c1-21-24-12-25(27-17-50-33(43)30(24)27)26(21)16-38(3,31-22(2)32(42)53-34(31)44)35(45)54-41-15-23-13-39(19-41,36(46)51-28-8-4-6-10-48-28)18-40(14-23,20-41)37(47)52-29-9-5-7-11-49-29/h21-31H,4-20H2,1-3H3.
What are the key properties of bis(oxan-2-yl) 5-[2-methyl-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?
bis(oxan-2-yl) 5-[2-methyl-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 has a molecular weight of 754.87 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(oxan-2-yl) 5-[2-methyl-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 is sourced from PubChem (CID 23531138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).