4-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid

C14H18O5 — CID 88803252

IUPAC4-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid
SMILESO=C(O)C1(CC2CCC3OC3C2)CCC2OC23OC13
InChIInChI=1S/C14H18O5/c15-12(16)13(4-3-10-14(18-10)11(13)19-14)6-7-1-2-8-9(5-7)17-8/h7-11H,1-6H2,(H,15,16)
InChIKeyFQJXWWACGCCXML-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.30
Rot. Bonds3

About 4-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid

4-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid (PubChem CID 88803252) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 4-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid.

Molecular Properties

Compound Name4-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid
PubChem CID88803252
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name4-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid
SMILESO=C(O)C1(CC2CCC3OC3C2)CCC2OC23OC13
InChIInChI=1S/C14H18O5/c15-12(16)13(4-3-10-14(18-10)11(13)19-14)6-7-1-2-8-9(5-7)17-8/h7-11H,1-6H2,(H,15,16)
InChIKeyFQJXWWACGCCXML-UHFFFAOYSA-N
XLogP1.30
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid?
The IUPAC name of 4-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid (CID 88803252) is 4-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid.
What is the SMILES notation for 4-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid?
The canonical SMILES for 4-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid is O=C(O)C1(CC2CCC3OC3C2)CCC2OC23OC13.
What is the InChIKey of 4-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid?
The InChIKey is FQJXWWACGCCXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c15-12(16)13(4-3-10-14(18-10)11(13)19-14)6-7-1-2-8-9(5-7)17-8/h7-11H,1-6H2,(H,15,16).
What are the key properties of 4-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid?
4-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid has a molecular weight of 266.29 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid is sourced from PubChem (CID 88803252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).