3-(6-oxabicyclo[3.1.1]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

C14H20O4 — CID 23469413

IUPAC3-(6-oxabicyclo[3.1.1]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESO=C(O)C1(CC2CC3CC(C2)O3)CCC2OC2C1
InChIInChI=1S/C14H20O4/c15-13(16)14(2-1-11-12(7-14)18-11)6-8-3-9-5-10(4-8)17-9/h8-12H,1-7H2,(H,15,16)
InChIKeyNCRKOLJBRRPOHV-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.97
Rot. Bonds3

About 3-(6-oxabicyclo[3.1.1]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

3-(6-oxabicyclo[3.1.1]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 23469413) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-(6-oxabicyclo[3.1.1]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name3-(6-oxabicyclo[3.1.1]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID23469413
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name3-(6-oxabicyclo[3.1.1]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESO=C(O)C1(CC2CC3CC(C2)O3)CCC2OC2C1
InChIInChI=1S/C14H20O4/c15-13(16)14(2-1-11-12(7-14)18-11)6-8-3-9-5-10(4-8)17-9/h8-12H,1-7H2,(H,15,16)
InChIKeyNCRKOLJBRRPOHV-UHFFFAOYSA-N
XLogP1.97
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.97
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

3-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 87435740
3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)pentyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 23148596
4-(9-oxabicyclo[6.1.0]nonan-4-ylmethyl)-9-oxabicyclo[6.1.0]nonane-4-carboxylic acid
CID 91423952
3-(cyclohexylmethyl)-2,2-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 87708675
1-[(1-methylpiperidin-4-yl)methyl]cyclopropane-1-carboxylic acid
CID 116928821
1-[(4-methylcyclohexyl)methyl]cyclopropane-1-carboxylic acid
CID 130596408
3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carbaldehyde
CID 173093624
trans-(1R,3S)-3-amino-1-(4-boronobutyl)cyclopentane-1-carboxylic acid
CID 158364506
[3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxy 3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboperoxoate
CID 88637527
bis[(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate
CID 54210343
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
1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-3-propylpyrrolidine-3-carboxylic acid
CID 66371677

Frequently Asked Questions

What is the IUPAC name of 3-(6-oxabicyclo[3.1.1]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of 3-(6-oxabicyclo[3.1.1]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (CID 23469413) is 3-(6-oxabicyclo[3.1.1]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for 3-(6-oxabicyclo[3.1.1]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for 3-(6-oxabicyclo[3.1.1]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is O=C(O)C1(CC2CC3CC(C2)O3)CCC2OC2C1.
What is the InChIKey of 3-(6-oxabicyclo[3.1.1]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is NCRKOLJBRRPOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c15-13(16)14(2-1-11-12(7-14)18-11)6-8-3-9-5-10(4-8)17-9/h8-12H,1-7H2,(H,15,16).
What are the key properties of 3-(6-oxabicyclo[3.1.1]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
3-(6-oxabicyclo[3.1.1]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxabicyclo[3.1.1]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 23469413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).