13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione

C21H12O3 — CID 102343916

IUPAC13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione
SMILESO=C1C2=C(Oc3ccc4ccccc4c3C2)C(=O)c2ccccc21
InChIInChI=1S/C21H12O3/c22-19-14-7-3-4-8-15(14)20(23)21-17(19)11-16-13-6-2-1-5-12(13)9-10-18(16)24-21/h1-10H,11H2
InChIKeyOQBJBRWNICVLEK-UHFFFAOYSA-N
MW312.32 g/mol
LogP4.11
Rot. Bonds

About 13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione

13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione (PubChem CID 102343916) has the molecular formula C21H12O3 and a molecular weight of 312.32 g/mol. Its IUPAC name is 13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione.

Molecular Properties

Compound Name13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione
PubChem CID102343916
Molecular FormulaC21H12O3
Molecular Weight312.32 g/mol
Exact Mass312.08
IUPAC Name13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione
SMILESO=C1C2=C(Oc3ccc4ccccc4c3C2)C(=O)c2ccccc21
InChIInChI=1S/C21H12O3/c22-19-14-7-3-4-8-15(14)20(23)21-17(19)11-16-13-6-2-1-5-12(13)9-10-18(16)24-21/h1-10H,11H2
InChIKeyOQBJBRWNICVLEK-UHFFFAOYSA-N
XLogP4.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione?
The IUPAC name of 13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione (CID 102343916) is 13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione.
What is the SMILES notation for 13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione?
The canonical SMILES for 13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione is O=C1C2=C(Oc3ccc4ccccc4c3C2)C(=O)c2ccccc21.
What is the InChIKey of 13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione?
The InChIKey is OQBJBRWNICVLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12O3/c22-19-14-7-3-4-8-15(14)20(23)21-17(19)11-16-13-6-2-1-5-12(13)9-10-18(16)24-21/h1-10H,11H2.
What are the key properties of 13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione?
13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione has a molecular weight of 312.32 g/mol, XLogP of 4.11, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione is sourced from PubChem (CID 102343916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).