3,6,9-trioxapentacyclo[9.8.0.02,4.08,10.012,17]nonadeca-1(11),12,14,16,18-pentaene

C16H14O3 — CID 140999347

IUPAC3,6,9-trioxapentacyclo[9.8.0.02,4.08,10.012,17]nonadeca-1(11),12,14,16,18-pentaene
SMILESc1ccc2c3c(ccc2c1)C1OC1COCC1OC31
InChIInChI=1S/C16H14O3/c1-2-4-10-9(3-1)5-6-11-14(10)16-13(19-16)8-17-7-12-15(11)18-12/h1-6,12-13,15-16H,7-8H2
InChIKeyXXJWAWGQXRNJSY-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.75
Rot. Bonds

About 3,6,9-trioxapentacyclo[9.8.0.02,4.08,10.012,17]nonadeca-1(11),12,14,16,18-pentaene

3,6,9-trioxapentacyclo[9.8.0.02,4.08,10.012,17]nonadeca-1(11),12,14,16,18-pentaene (PubChem CID 140999347) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is 3,6,9-trioxapentacyclo[9.8.0.02,4.08,10.012,17]nonadeca-1(11),12,14,16,18-pentaene.

Molecular Properties

Compound Name3,6,9-trioxapentacyclo[9.8.0.02,4.08,10.012,17]nonadeca-1(11),12,14,16,18-pentaene
PubChem CID140999347
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Name3,6,9-trioxapentacyclo[9.8.0.02,4.08,10.012,17]nonadeca-1(11),12,14,16,18-pentaene
SMILESc1ccc2c3c(ccc2c1)C1OC1COCC1OC31
InChIInChI=1S/C16H14O3/c1-2-4-10-9(3-1)5-6-11-14(10)16-13(19-16)8-17-7-12-15(11)18-12/h1-6,12-13,15-16H,7-8H2
InChIKeyXXJWAWGQXRNJSY-UHFFFAOYSA-N
XLogP2.75
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3,6,9-trioxapentacyclo[9.8.0.02,4.08,10.012,17]nonadeca-1(11),12,14,16,18-pentaene?
The IUPAC name of 3,6,9-trioxapentacyclo[9.8.0.02,4.08,10.012,17]nonadeca-1(11),12,14,16,18-pentaene (CID 140999347) is 3,6,9-trioxapentacyclo[9.8.0.02,4.08,10.012,17]nonadeca-1(11),12,14,16,18-pentaene.
What is the SMILES notation for 3,6,9-trioxapentacyclo[9.8.0.02,4.08,10.012,17]nonadeca-1(11),12,14,16,18-pentaene?
The canonical SMILES for 3,6,9-trioxapentacyclo[9.8.0.02,4.08,10.012,17]nonadeca-1(11),12,14,16,18-pentaene is c1ccc2c3c(ccc2c1)C1OC1COCC1OC31.
What is the InChIKey of 3,6,9-trioxapentacyclo[9.8.0.02,4.08,10.012,17]nonadeca-1(11),12,14,16,18-pentaene?
The InChIKey is XXJWAWGQXRNJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c1-2-4-10-9(3-1)5-6-11-14(10)16-13(19-16)8-17-7-12-15(11)18-12/h1-6,12-13,15-16H,7-8H2.
What are the key properties of 3,6,9-trioxapentacyclo[9.8.0.02,4.08,10.012,17]nonadeca-1(11),12,14,16,18-pentaene?
3,6,9-trioxapentacyclo[9.8.0.02,4.08,10.012,17]nonadeca-1(11),12,14,16,18-pentaene has a molecular weight of 254.28 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9-trioxapentacyclo[9.8.0.02,4.08,10.012,17]nonadeca-1(11),12,14,16,18-pentaene is sourced from PubChem (CID 140999347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).