(1R,5S,6R,14R)-4-oxo-3-oxatricyclo[7.4.1.05,14]tetradeca-8,12-diene-6-carboxylic acid

C14H16O4 — CID 139090806

IUPAC(1R,5S,6R,14R)-4-oxo-3-oxatricyclo[7.4.1.05,14]tetradeca-8,12-diene-6-carboxylic acid
SMILESO=C1OC[C@@H]2C=CCCC3=CC[C@@H](C(=O)O)[C@@H]1[C@H]32
InChIInChI=1S/C14H16O4/c15-13(16)10-6-5-8-3-1-2-4-9-7-18-14(17)12(10)11(8)9/h2,4-5,9-12H,1,3,6-7H2,(H,15,16)/t9-,10+,11+,12+/m0/s1
InChIKeyFUQUWRBYLDHNFO-IRCOFANPSA-N
MW248.28 g/mol
LogP1.77
Rot. Bonds1

About (1R,5S,6R,14R)-4-oxo-3-oxatricyclo[7.4.1.05,14]tetradeca-8,12-diene-6-carboxylic acid

(1R,5S,6R,14R)-4-oxo-3-oxatricyclo[7.4.1.05,14]tetradeca-8,12-diene-6-carboxylic acid (PubChem CID 139090806) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (1R,5S,6R,14R)-4-oxo-3-oxatricyclo[7.4.1.05,14]tetradeca-8,12-diene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S,6R,14R)-4-oxo-3-oxatricyclo[7.4.1.05,14]tetradeca-8,12-diene-6-carboxylic acid
PubChem CID139090806
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(1R,5S,6R,14R)-4-oxo-3-oxatricyclo[7.4.1.05,14]tetradeca-8,12-diene-6-carboxylic acid
SMILESO=C1OC[C@@H]2C=CCCC3=CC[C@@H](C(=O)O)[C@@H]1[C@H]32
InChIInChI=1S/C14H16O4/c15-13(16)10-6-5-8-3-1-2-4-9-7-18-14(17)12(10)11(8)9/h2,4-5,9-12H,1,3,6-7H2,(H,15,16)/t9-,10+,11+,12+/m0/s1
InChIKeyFUQUWRBYLDHNFO-IRCOFANPSA-N
XLogP1.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,14R)-4-oxo-3-oxatricyclo[7.4.1.05,14]tetradeca-8,12-diene-6-carboxylic acid?
The IUPAC name of (1R,5S,6R,14R)-4-oxo-3-oxatricyclo[7.4.1.05,14]tetradeca-8,12-diene-6-carboxylic acid (CID 139090806) is (1R,5S,6R,14R)-4-oxo-3-oxatricyclo[7.4.1.05,14]tetradeca-8,12-diene-6-carboxylic acid.
What is the SMILES notation for (1R,5S,6R,14R)-4-oxo-3-oxatricyclo[7.4.1.05,14]tetradeca-8,12-diene-6-carboxylic acid?
The canonical SMILES for (1R,5S,6R,14R)-4-oxo-3-oxatricyclo[7.4.1.05,14]tetradeca-8,12-diene-6-carboxylic acid is O=C1OC[C@@H]2C=CCCC3=CC[C@@H](C(=O)O)[C@@H]1[C@H]32.
What is the InChIKey of (1R,5S,6R,14R)-4-oxo-3-oxatricyclo[7.4.1.05,14]tetradeca-8,12-diene-6-carboxylic acid?
The InChIKey is FUQUWRBYLDHNFO-IRCOFANPSA-N. The full InChI is InChI=1S/C14H16O4/c15-13(16)10-6-5-8-3-1-2-4-9-7-18-14(17)12(10)11(8)9/h2,4-5,9-12H,1,3,6-7H2,(H,15,16)/t9-,10+,11+,12+/m0/s1.
What are the key properties of (1R,5S,6R,14R)-4-oxo-3-oxatricyclo[7.4.1.05,14]tetradeca-8,12-diene-6-carboxylic acid?
(1R,5S,6R,14R)-4-oxo-3-oxatricyclo[7.4.1.05,14]tetradeca-8,12-diene-6-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,14R)-4-oxo-3-oxatricyclo[7.4.1.05,14]tetradeca-8,12-diene-6-carboxylic acid is sourced from PubChem (CID 139090806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).