2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate

C12H15O6- — CID 140610090

IUPAC2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate
SMILESCC12CCC(C(=O)OCC(=O)[O-])(OC1=O)C2(C)C
InChIInChI=1S/C12H16O6/c1-10(2)11(3)4-5-12(10,18-8(11)15)9(16)17-6-7(13)14/h4-6H2,1-3H3,(H,13,14)/p-1
InChIKeyQATBMJOXVSMLGX-UHFFFAOYSA-M
MW255.25 g/mol
LogP-0.60
Rot. Bonds3

About 2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate

2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate (PubChem CID 140610090) has the molecular formula C12H15O6- and a molecular weight of 255.25 g/mol. Its IUPAC name is 2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate.

Molecular Properties

Compound Name2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate
PubChem CID140610090
Molecular FormulaC12H15O6-
Molecular Weight255.25 g/mol
Exact Mass255.09
IUPAC Name2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate
SMILESCC12CCC(C(=O)OCC(=O)[O-])(OC1=O)C2(C)C
InChIInChI=1S/C12H16O6/c1-10(2)11(3)4-5-12(10,18-8(11)15)9(16)17-6-7(13)14/h4-6H2,1-3H3,(H,13,14)/p-1
InChIKeyQATBMJOXVSMLGX-UHFFFAOYSA-M
XLogP-0.60
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(2-methoxy-2-oxoethyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 558184
4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 3787128
(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6544486
(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 45108301
(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 98048244
[(3R,4R)-4-hydroxy-3-methyl-6-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyhexyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 101210755
(1R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 10145242
(1R,4S)-1-acetyl-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 58715389
(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 719817
4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbothioic S-acid
CID 15913578
(1-methylpiperidin-3-yl)methyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 23852728
(3,5-dimethylphenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 2234363

Frequently Asked Questions

What is the IUPAC name of 2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate?
The IUPAC name of 2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate (CID 140610090) is 2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate.
What is the SMILES notation for 2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate?
The canonical SMILES for 2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate is CC12CCC(C(=O)OCC(=O)[O-])(OC1=O)C2(C)C.
What is the InChIKey of 2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate?
The InChIKey is QATBMJOXVSMLGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16O6/c1-10(2)11(3)4-5-12(10,18-8(11)15)9(16)17-6-7(13)14/h4-6H2,1-3H3,(H,13,14)/p-1.
What are the key properties of 2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate?
2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate has a molecular weight of 255.25 g/mol, XLogP of -0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate is sourced from PubChem (CID 140610090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).