2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2,4,4-trimethyl-2-propan-2-ylhexanoate

C22H36O5 — CID 123242779

IUPAC2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2,4,4-trimethyl-2-propan-2-ylhexanoate
SMILESCCC(C)(C)CC(C)(C(=O)OCCOC1C2CC3C(=O)OC1C3C2)C(C)C
InChIInChI=1S/C22H36O5/c1-7-21(4,5)12-22(6,13(2)3)20(24)26-9-8-25-17-14-10-15-16(11-14)19(23)27-18(15)17/h13-18H,7-12H2,1-6H3
InChIKeyITMXGQHAIONDRW-UHFFFAOYSA-N
MW380.53 g/mol
LogP3.98
Rot. Bonds9

About 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2,4,4-trimethyl-2-propan-2-ylhexanoate

2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2,4,4-trimethyl-2-propan-2-ylhexanoate (PubChem CID 123242779) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2,4,4-trimethyl-2-propan-2-ylhexanoate.

Molecular Properties

Compound Name2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2,4,4-trimethyl-2-propan-2-ylhexanoate
PubChem CID123242779
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2,4,4-trimethyl-2-propan-2-ylhexanoate
SMILESCCC(C)(C)CC(C)(C(=O)OCCOC1C2CC3C(=O)OC1C3C2)C(C)C
InChIInChI=1S/C22H36O5/c1-7-21(4,5)12-22(6,13(2)3)20(24)26-9-8-25-17-14-10-15-16(11-14)19(23)27-18(15)17/h13-18H,7-12H2,1-6H3
InChIKeyITMXGQHAIONDRW-UHFFFAOYSA-N
XLogP3.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2,4,4-trimethyl-2-propan-2-ylhexanoate with MolForge

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Launch Full Analysis

Related Compounds

[(3R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 163442317
2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-chloroacetate
CID 58105943
ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-2-methylbutanoate
CID 91015076
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-dimethyl-2-[(propan-2-ylamino)methyl]butanoate
CID 123747620
(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-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
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(2-methylpropanoyloxy)propanoate
CID 71205229
2-[4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butoxy]ethyl 2,2-dimethylbutanoate
CID 59866988
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9-(2,2-dimethylbutanoyloxy)nonanoate
CID 58887153
2-(2-oxopropoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 167571291
2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]acetate
CID 162450997
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-diiodo-2-methylpropanoate
CID 153151173

Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2,4,4-trimethyl-2-propan-2-ylhexanoate?
The IUPAC name of 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2,4,4-trimethyl-2-propan-2-ylhexanoate (CID 123242779) is 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2,4,4-trimethyl-2-propan-2-ylhexanoate.
What is the SMILES notation for 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2,4,4-trimethyl-2-propan-2-ylhexanoate?
The canonical SMILES for 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2,4,4-trimethyl-2-propan-2-ylhexanoate is CCC(C)(C)CC(C)(C(=O)OCCOC1C2CC3C(=O)OC1C3C2)C(C)C.
What is the InChIKey of 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2,4,4-trimethyl-2-propan-2-ylhexanoate?
The InChIKey is ITMXGQHAIONDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O5/c1-7-21(4,5)12-22(6,13(2)3)20(24)26-9-8-25-17-14-10-15-16(11-14)19(23)27-18(15)17/h13-18H,7-12H2,1-6H3.
What are the key properties of 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2,4,4-trimethyl-2-propan-2-ylhexanoate?
2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2,4,4-trimethyl-2-propan-2-ylhexanoate has a molecular weight of 380.53 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2,4,4-trimethyl-2-propan-2-ylhexanoate is sourced from PubChem (CID 123242779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).