(3-ethoxycarbonyl-3,4-dimethylpentan-2-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C20H32O6 — CID 558145

IUPAC(3-ethoxycarbonyl-3,4-dimethylpentan-2-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCOC(=O)C(C)(C(C)C)C(C)OC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C20H32O6/c1-9-24-15(22)19(8,12(2)3)13(4)25-16(23)20-11-10-18(7,14(21)26-20)17(20,5)6/h12-13H,9-11H2,1-8H3
InChIKeyBOZXWRRFODLQTC-UHFFFAOYSA-N
MW368.47 g/mol
LogP3.27
Rot. Bonds6

About (3-ethoxycarbonyl-3,4-dimethylpentan-2-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

(3-ethoxycarbonyl-3,4-dimethylpentan-2-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 558145) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is (3-ethoxycarbonyl-3,4-dimethylpentan-2-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name(3-ethoxycarbonyl-3,4-dimethylpentan-2-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID558145
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name(3-ethoxycarbonyl-3,4-dimethylpentan-2-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCOC(=O)C(C)(C(C)C)C(C)OC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C20H32O6/c1-9-24-15(22)19(8,12(2)3)13(4)25-16(23)20-11-10-18(7,14(21)26-20)17(20,5)6/h12-13H,9-11H2,1-8H3
InChIKeyBOZXWRRFODLQTC-UHFFFAOYSA-N
XLogP3.27
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3-ethoxycarbonyl-3,4-dimethylpentan-2-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Cyclohexyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 6473162
Methyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 558180
4,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptanecarboxylic acid
CID 3787128
[(1S)-2,2,2-trifluoro-1-[(3S)-2-oxooxan-3-yl]ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 139039540
Fluoroester
CID 139104530
7,7-Dimethyl-3-oxo-2-oxa-bicyclo[2.2.1]heptane-1-carboxylic acid, 1-ethoxycarbonylmethyl-2,2,2-trifluoromethyl-ethyl ester
CID 573048
[1,1,1-Trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 58766565
(1,1,1-Trifluoro-4-methylpentan-2-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 58766567
4,4-Difluoropentyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 66596991
(2-Fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 118048074
(2,2-Difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 118048075
2,3,3-Trifluorobutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 118952315

Frequently Asked Questions

What is the IUPAC name of (3-ethoxycarbonyl-3,4-dimethylpentan-2-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of (3-ethoxycarbonyl-3,4-dimethylpentan-2-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 558145) is (3-ethoxycarbonyl-3,4-dimethylpentan-2-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for (3-ethoxycarbonyl-3,4-dimethylpentan-2-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for (3-ethoxycarbonyl-3,4-dimethylpentan-2-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CCOC(=O)C(C)(C(C)C)C(C)OC(=O)C12CCC(C)(C(=O)O1)C2(C)C.
What is the InChIKey of (3-ethoxycarbonyl-3,4-dimethylpentan-2-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is BOZXWRRFODLQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O6/c1-9-24-15(22)19(8,12(2)3)13(4)25-16(23)20-11-10-18(7,14(21)26-20)17(20,5)6/h12-13H,9-11H2,1-8H3.
What are the key properties of (3-ethoxycarbonyl-3,4-dimethylpentan-2-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
(3-ethoxycarbonyl-3,4-dimethylpentan-2-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 368.47 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxycarbonyl-3,4-dimethylpentan-2-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 558145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).