3-(2,2-dimethylbutanoyloxy)propyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate

C28H42O10 — CID 123460966

IUPAC3-(2,2-dimethylbutanoyloxy)propyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1COC(=O)C1.CCC(C)(C)C(=O)OCCCOC(=O)C1C2CC3OC(=O)C1C3C2
InChIInChI=1S/C18H26O6.C10H16O4/c1-4-18(2,3)17(21)23-7-5-6-22-15(19)13-10-8-11-12(9-10)24-16(20)14(11)13;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7/h10-14H,4-9H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyCFFQCVIEKLOCIB-UHFFFAOYSA-N
MW538.63 g/mol
LogP3.38
Rot. Bonds10

About 3-(2,2-dimethylbutanoyloxy)propyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate

3-(2,2-dimethylbutanoyloxy)propyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 123460966) has the molecular formula C28H42O10 and a molecular weight of 538.63 g/mol. Its IUPAC name is 3-(2,2-dimethylbutanoyloxy)propyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name3-(2,2-dimethylbutanoyloxy)propyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate
PubChem CID123460966
Molecular FormulaC28H42O10
Molecular Weight538.63 g/mol
Exact Mass538.28
IUPAC Name3-(2,2-dimethylbutanoyloxy)propyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1COC(=O)C1.CCC(C)(C)C(=O)OCCCOC(=O)C1C2CC3OC(=O)C1C3C2
InChIInChI=1S/C18H26O6.C10H16O4/c1-4-18(2,3)17(21)23-7-5-6-22-15(19)13-10-8-11-12(9-10)24-16(20)14(11)13;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7/h10-14H,4-9H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyCFFQCVIEKLOCIB-UHFFFAOYSA-N
XLogP3.38
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-(2,2-dimethylbutanoyloxy)propyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate with MolForge

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Related Compounds

(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;3-(2,2-dimethylbutanoyloxy)propyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
CID 158328928
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-dimethylbutanoate
CID 23562009
2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59616282
2-O-butyl 3-O-(5-oxooxolan-3-yl) 5,6-di(propan-2-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 66827213
2-morpholin-4-ylethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 166930158
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9-(2,2-dimethylbutanoyloxy)nonanoate
CID 58887153
2-thiomorpholin-4-ylethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 168743899
(1S,3R,6S,7R,9R)-N,N-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98511825
5-(2-oxo-1,3-dioxolan-4-yl)pentyl 2,2-dimethylbutanoate
CID 59566554
[2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 11936187
2-[4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butoxy]ethyl 2,2-dimethylbutanoate
CID 59866988
[3-[(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate
CID 58887118

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylbutanoyloxy)propyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The IUPAC name of 3-(2,2-dimethylbutanoyloxy)propyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 123460966) is 3-(2,2-dimethylbutanoyloxy)propyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for 3-(2,2-dimethylbutanoyloxy)propyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The canonical SMILES for 3-(2,2-dimethylbutanoyloxy)propyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1COC(=O)C1.CCC(C)(C)C(=O)OCCCOC(=O)C1C2CC3OC(=O)C1C3C2.
What is the InChIKey of 3-(2,2-dimethylbutanoyloxy)propyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The InChIKey is CFFQCVIEKLOCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6.C10H16O4/c1-4-18(2,3)17(21)23-7-5-6-22-15(19)13-10-8-11-12(9-10)24-16(20)14(11)13;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7/h10-14H,4-9H2,1-3H3;7H,4-6H2,1-3H3.
What are the key properties of 3-(2,2-dimethylbutanoyloxy)propyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
3-(2,2-dimethylbutanoyloxy)propyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 538.63 g/mol, XLogP of 3.38, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylbutanoyloxy)propyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 123460966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).