2-methyl-3-(2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

C15H22O4 — CID 87226973

IUPAC2-methyl-3-(2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC1C2OC2CCC1C1(C(=O)O)CCC2OC2C1C
InChIInChI=1S/C15H22O4/c1-7-9(3-4-10-12(7)18-10)15(14(16)17)6-5-11-13(19-11)8(15)2/h7-13H,3-6H2,1-2H3,(H,16,17)
InChIKeyUZMYXXDVUAAWFB-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.07
Rot. Bonds2

About 2-methyl-3-(2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

2-methyl-3-(2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 87226973) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-methyl-3-(2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID87226973
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name2-methyl-3-(2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC1C2OC2CCC1C1(C(=O)O)CCC2OC2C1C
InChIInChI=1S/C15H22O4/c1-7-9(3-4-10-12(7)18-10)15(14(16)17)6-5-11-13(19-11)8(15)2/h7-13H,3-6H2,1-2H3,(H,16,17)
InChIKeyUZMYXXDVUAAWFB-UHFFFAOYSA-N
XLogP2.07
TPSA62.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[(1-methyl-6-oxabicyclo[3.1.1]heptan-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 19832418
2-cyclohexyl-3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 152707167
(1'S,2'S,4'R,7'S,9'R)-9'-methylspiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane]
CID 10012908
(2S)-2-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid
CID 57371256
2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid
CID 87274105
2,2,3-trimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 175248557
5,6,7-trimethyltricyclo[4.1.1.02,4]octane-2-carboxylic acid
CID 163848454
2,3-dimethyl-2-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 87172735
(2S,4R,8S)-8-methyl-3-oxatricyclo[5.1.0.02,4]octane
CID 163528323
[(1R,2S,5R)-6-oxabicyclo[3.1.0]hexan-2-yl] acetate
CID 100941844
1-(5,6-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)cyclohexan-1-ol
CID 20746701
3-cyclopentyl-2-methyloxolane-3-carboxylic acid
CID 114533867

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of 2-methyl-3-(2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (CID 87226973) is 2-methyl-3-(2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for 2-methyl-3-(2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is CC1C2OC2CCC1C1(C(=O)O)CCC2OC2C1C.
What is the InChIKey of 2-methyl-3-(2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is UZMYXXDVUAAWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-7-9(3-4-10-12(7)18-10)15(14(16)17)6-5-11-13(19-11)8(15)2/h7-13H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-3-(2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
2-methyl-3-(2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 87226973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).