oxan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C20H28O7 — CID 20751074

IUPACoxan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1CCCCO1
InChIInChI=1S/C20H28O7/c1-4-20(2,3)19(23)27-16-11-9-10-14(18(22)26-15(10)16)13(11)17(21)25-12-7-5-6-8-24-12/h10-16H,4-9H2,1-3H3
InChIKeyZWYMYXPWGQCTBN-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.21
Rot. Bonds5

About oxan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

oxan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 20751074) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is oxan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Nameoxan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID20751074
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Nameoxan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1CCCCO1
InChIInChI=1S/C20H28O7/c1-4-20(2,3)19(23)27-16-11-9-10-14(18(22)26-15(10)16)13(11)17(21)25-12-7-5-6-8-24-12/h10-16H,4-9H2,1-3H3
InChIKeyZWYMYXPWGQCTBN-UHFFFAOYSA-N
XLogP2.21
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze oxan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Related Compounds

[(1R,1'R,3'S,4S,5S,5'S,6'S,7'S,8'S,9'S)-5',6',7',8'-tetramethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,4'-2-oxatricyclo[4.2.1.03,7]nonane]-9'-yl] acetate
CID 162991449
2,2,2-Trifluoroethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 57682178
2,2,3,3,4,4,5,5-Octafluoropentyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 57682205
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 57682222
Methyl 2-(2-fluoroacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 57824105
[5-Oxo-9-(2,2,2-trifluoroethoxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
CID 58040818
[9-(1,1,1,3,3,3-Hexafluoropropan-2-yloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
CID 58040835
1,1,1-Trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58040898
Methoxymethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58114700
[6-[2-(1,1,1,3,3,3-Hexafluoropropan-2-yloxy)-2-oxoethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
CID 58571448
4-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-[2-methyl-2-(trifluoromethyl)butanoyl]oxyethyl] butanedioate
CID 58823481
(1-Ethylcyclopentyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58892629

Frequently Asked Questions

What is the IUPAC name of oxan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of oxan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 20751074) is oxan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for oxan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for oxan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1CCCCO1.
What is the InChIKey of oxan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is ZWYMYXPWGQCTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O7/c1-4-20(2,3)19(23)27-16-11-9-10-14(18(22)26-15(10)16)13(11)17(21)25-12-7-5-6-8-24-12/h10-16H,4-9H2,1-3H3.
What are the key properties of oxan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
oxan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 20751074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).