(1S,8R,9R,13S)-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione

C14H10O4 — CID 10083080

IUPAC(1S,8R,9R,13S)-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
SMILESO=C1OC(=O)[C@H]2[C@@H]1[C@@H]1C(=O)C[C@H]2c2ccccc21
InChIInChI=1S/C14H10O4/c15-9-5-8-6-3-1-2-4-7(6)10(9)12-11(8)13(16)18-14(12)17/h1-4,8,10-12H,5H2/t8-,10-,11+,12-/m0/s1
InChIKeyNCIFOAQKJBQKSO-IXLVHKGHSA-N
MW242.23 g/mol
LogP1.16
Rot. Bonds

About (1S,8R,9R,13S)-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione

(1S,8R,9R,13S)-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione (PubChem CID 10083080) has the molecular formula C14H10O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is (1S,8R,9R,13S)-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione.

Molecular Properties

Compound Name(1S,8R,9R,13S)-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
PubChem CID10083080
Molecular FormulaC14H10O4
Molecular Weight242.23 g/mol
Exact Mass242.06
IUPAC Name(1S,8R,9R,13S)-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
SMILESO=C1OC(=O)[C@H]2[C@@H]1[C@@H]1C(=O)C[C@H]2c2ccccc21
InChIInChI=1S/C14H10O4/c15-9-5-8-6-3-1-2-4-7(6)10(9)12-11(8)13(16)18-14(12)17/h1-4,8,10-12H,5H2/t8-,10-,11+,12-/m0/s1
InChIKeyNCIFOAQKJBQKSO-IXLVHKGHSA-N
XLogP1.16
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,9R,13S)-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
The IUPAC name of (1S,8R,9R,13S)-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione (CID 10083080) is (1S,8R,9R,13S)-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione.
What is the SMILES notation for (1S,8R,9R,13S)-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
The canonical SMILES for (1S,8R,9R,13S)-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione is O=C1OC(=O)[C@H]2[C@@H]1[C@@H]1C(=O)C[C@H]2c2ccccc21.
What is the InChIKey of (1S,8R,9R,13S)-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
The InChIKey is NCIFOAQKJBQKSO-IXLVHKGHSA-N. The full InChI is InChI=1S/C14H10O4/c15-9-5-8-6-3-1-2-4-7(6)10(9)12-11(8)13(16)18-14(12)17/h1-4,8,10-12H,5H2/t8-,10-,11+,12-/m0/s1.
What are the key properties of (1S,8R,9R,13S)-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
(1S,8R,9R,13S)-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione has a molecular weight of 242.23 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9R,13S)-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione is sourced from PubChem (CID 10083080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).