[2-[(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpentanoate

C23H36O7 — CID 144692153

IUPAC[2-[(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpentanoate
SMILESCOC1C2CC(C3COC(=O)C32)C1OC(=O)COC(=O)C(C)(CC(C)C)C(C)(C)C
InChIInChI=1S/C23H36O7/c1-12(2)9-23(6,22(3,4)5)21(26)29-11-16(24)30-19-13-8-14(18(19)27-7)17-15(13)10-28-20(17)25/h12-15,17-19H,8-11H2,1-7H3
InChIKeyZMEJXNBXCOYBNN-UHFFFAOYSA-N
MW424.53 g/mol
LogP2.99
Rot. Bonds7

About [2-[(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpentanoate

[2-[(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpentanoate (PubChem CID 144692153) has the molecular formula C23H36O7 and a molecular weight of 424.53 g/mol. Its IUPAC name is [2-[(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpentanoate.

Molecular Properties

Compound Name[2-[(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpentanoate
PubChem CID144692153
Molecular FormulaC23H36O7
Molecular Weight424.53 g/mol
Exact Mass424.25
IUPAC Name[2-[(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpentanoate
SMILESCOC1C2CC(C3COC(=O)C32)C1OC(=O)COC(=O)C(C)(CC(C)C)C(C)(C)C
InChIInChI=1S/C23H36O7/c1-12(2)9-23(6,22(3,4)5)21(26)29-11-16(24)30-19-13-8-14(18(19)27-7)17-15(13)10-28-20(17)25/h12-15,17-19H,8-11H2,1-7H3
InChIKeyZMEJXNBXCOYBNN-UHFFFAOYSA-N
XLogP2.99
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

[2-(1-Methylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58264647
[2-(1-Ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58264651
1,1,1-Trifluoropropan-2-yl 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58445772
1,1,1-Trifluoropropan-2-yl 9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 58571435
[3-Oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate
CID 58676265
[3-Oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate
CID 58676268
[2-Methyl-1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2-fluoro-2-methylbutanoate
CID 58823496
[2-Methyl-1-[(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1-oxopropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 58823629
[2-[(9,9-Dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 58887262
[2-Oxo-2-[[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethyl] 2,2-dimethylbutanoate
CID 59409239
[2-Oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 59502976
[2-Oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-fluoro-2-methylpropanoate
CID 59602520

Frequently Asked Questions

What is the IUPAC name of [2-[(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpentanoate?
The IUPAC name of [2-[(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpentanoate (CID 144692153) is [2-[(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpentanoate.
What is the SMILES notation for [2-[(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpentanoate?
The canonical SMILES for [2-[(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpentanoate is COC1C2CC(C3COC(=O)C32)C1OC(=O)COC(=O)C(C)(CC(C)C)C(C)(C)C.
What is the InChIKey of [2-[(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpentanoate?
The InChIKey is ZMEJXNBXCOYBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O7/c1-12(2)9-23(6,22(3,4)5)21(26)29-11-16(24)30-19-13-8-14(18(19)27-7)17-15(13)10-28-20(17)25/h12-15,17-19H,8-11H2,1-7H3.
What are the key properties of [2-[(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpentanoate?
[2-[(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpentanoate has a molecular weight of 424.53 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpentanoate is sourced from PubChem (CID 144692153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).