(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9-(2,2-dimethylbutanoyloxy)nonanoate

C23H36O6 — CID 58887153

IUPAC(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9-(2,2-dimethylbutanoyloxy)nonanoate
SMILESCCC(C)(C)C(=O)OCCCCCCCCC(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C23H36O6/c1-4-23(2,3)22(26)27-12-10-8-6-5-7-9-11-18(24)28-19-15-13-16-17(14-15)21(25)29-20(16)19/h15-17,19-20H,4-14H2,1-3H3
InChIKeyLFOMSUQAFVLEBC-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.19
Rot. Bonds12

About (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9-(2,2-dimethylbutanoyloxy)nonanoate

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9-(2,2-dimethylbutanoyloxy)nonanoate (PubChem CID 58887153) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9-(2,2-dimethylbutanoyloxy)nonanoate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9-(2,2-dimethylbutanoyloxy)nonanoate
PubChem CID58887153
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9-(2,2-dimethylbutanoyloxy)nonanoate
SMILESCCC(C)(C)C(=O)OCCCCCCCCC(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C23H36O6/c1-4-23(2,3)22(26)27-12-10-8-6-5-7-9-11-18(24)28-19-15-13-16-17(14-15)21(25)29-20(16)19/h15-17,19-20H,4-14H2,1-3H3
InChIKeyLFOMSUQAFVLEBC-UHFFFAOYSA-N
XLogP4.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9-(2,2-dimethylbutanoyloxy)nonanoate with MolForge

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Launch Full Analysis

Related Compounds

2-[4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butoxy]ethyl 2,2-dimethylbutanoate
CID 59866988
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) cyclohexane-1,2-dicarboxylate
CID 118084913
ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-2-methylbutanoate
CID 91015076
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;bis([2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate)
CID 159382903
[3-[(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate
CID 58887118
acetic acid;cyclohexyl 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 161073621
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-amino-2,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 123232360
1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;3-[methoxy(dimethyl)silyl]propyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 157391859
[4-[2-(1-adamantyl)propan-2-yloxy]-4-oxobutyl] 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 158295652
methyl 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
CID 159779388
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-diiodo-2-methylpropanoate
CID 153151173
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;methane;[3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate
CID 159023338

Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9-(2,2-dimethylbutanoyloxy)nonanoate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9-(2,2-dimethylbutanoyloxy)nonanoate (CID 58887153) is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9-(2,2-dimethylbutanoyloxy)nonanoate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9-(2,2-dimethylbutanoyloxy)nonanoate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9-(2,2-dimethylbutanoyloxy)nonanoate is CCC(C)(C)C(=O)OCCCCCCCCC(=O)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9-(2,2-dimethylbutanoyloxy)nonanoate?
The InChIKey is LFOMSUQAFVLEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O6/c1-4-23(2,3)22(26)27-12-10-8-6-5-7-9-11-18(24)28-19-15-13-16-17(14-15)21(25)29-20(16)19/h15-17,19-20H,4-14H2,1-3H3.
What are the key properties of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9-(2,2-dimethylbutanoyloxy)nonanoate?
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9-(2,2-dimethylbutanoyloxy)nonanoate has a molecular weight of 408.54 g/mol, XLogP of 4.19, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9-(2,2-dimethylbutanoyloxy)nonanoate is sourced from PubChem (CID 58887153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).