pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone

C19H14O4 — CID 56695141

IUPACpentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone
SMILESO=C1CCC(=O)C23C(=O)c4ccccc4C(=O)C12C1C=CC3C1
InChIInChI=1S/C19H14O4/c20-14-7-8-15(21)19-11-6-5-10(9-11)18(14,19)16(22)12-3-1-2-4-13(12)17(19)23/h1-6,10-11H,7-9H2
InChIKeySVLTZCQIVMCGII-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.18
Rot. Bonds

About pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone

pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone (PubChem CID 56695141) has the molecular formula C19H14O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone.

Molecular Properties

Compound Namepentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone
PubChem CID56695141
Molecular FormulaC19H14O4
Molecular Weight306.32 g/mol
Exact Mass306.09
IUPAC Namepentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone
SMILESO=C1CCC(=O)C23C(=O)c4ccccc4C(=O)C12C1C=CC3C1
InChIInChI=1S/C19H14O4/c20-14-7-8-15(21)19-11-6-5-10(9-11)18(14,19)16(22)12-3-1-2-4-13(12)17(19)23/h1-6,10-11H,7-9H2
InChIKeySVLTZCQIVMCGII-UHFFFAOYSA-N
XLogP2.18
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone?
The IUPAC name of pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone (CID 56695141) is pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone.
What is the SMILES notation for pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone?
The canonical SMILES for pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone is O=C1CCC(=O)C23C(=O)c4ccccc4C(=O)C12C1C=CC3C1.
What is the InChIKey of pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone?
The InChIKey is SVLTZCQIVMCGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O4/c20-14-7-8-15(21)19-11-6-5-10(9-11)18(14,19)16(22)12-3-1-2-4-13(12)17(19)23/h1-6,10-11H,7-9H2.
What are the key properties of pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone?
pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone has a molecular weight of 306.32 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone is sourced from PubChem (CID 56695141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).