7,10,13-trioxapentacyclo[12.7.1.16,19.04,20.016,21]tricosa-1(22),2,4,6(23),14,16(21),17,19-octaene

C20H16O3 — CID 101101992

IUPAC7,10,13-trioxapentacyclo[12.7.1.16,19.04,20.016,21]tricosa-1(22),2,4,6(23),14,16(21),17,19-octaene
SMILESc1cc2cc3cc4ccc5cc(cc1c5c24)OCCOCCO3
InChIInChI=1S/C20H16O3/c1-2-14-10-18-12-16-4-3-15-11-17(9-13(1)19(15)20(14)16)22-7-5-21-6-8-23-18/h1-4,9-12H,5-8H2
InChIKeyMEFPOISLBDCWOH-UHFFFAOYSA-N
MW304.35 g/mol
LogP4.37
Rot. Bonds

About 7,10,13-trioxapentacyclo[12.7.1.16,19.04,20.016,21]tricosa-1(22),2,4,6(23),14,16(21),17,19-octaene

7,10,13-trioxapentacyclo[12.7.1.16,19.04,20.016,21]tricosa-1(22),2,4,6(23),14,16(21),17,19-octaene (PubChem CID 101101992) has the molecular formula C20H16O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is 7,10,13-trioxapentacyclo[12.7.1.16,19.04,20.016,21]tricosa-1(22),2,4,6(23),14,16(21),17,19-octaene.

Molecular Properties

Compound Name7,10,13-trioxapentacyclo[12.7.1.16,19.04,20.016,21]tricosa-1(22),2,4,6(23),14,16(21),17,19-octaene
PubChem CID101101992
Molecular FormulaC20H16O3
Molecular Weight304.35 g/mol
Exact Mass304.11
IUPAC Name7,10,13-trioxapentacyclo[12.7.1.16,19.04,20.016,21]tricosa-1(22),2,4,6(23),14,16(21),17,19-octaene
SMILESc1cc2cc3cc4ccc5cc(cc1c5c24)OCCOCCO3
InChIInChI=1S/C20H16O3/c1-2-14-10-18-12-16-4-3-15-11-17(9-13(1)19(15)20(14)16)22-7-5-21-6-8-23-18/h1-4,9-12H,5-8H2
InChIKeyMEFPOISLBDCWOH-UHFFFAOYSA-N
XLogP4.37
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,10,13-trioxapentacyclo[12.7.1.16,19.04,20.016,21]tricosa-1(22),2,4,6(23),14,16(21),17,19-octaene?
The IUPAC name of 7,10,13-trioxapentacyclo[12.7.1.16,19.04,20.016,21]tricosa-1(22),2,4,6(23),14,16(21),17,19-octaene (CID 101101992) is 7,10,13-trioxapentacyclo[12.7.1.16,19.04,20.016,21]tricosa-1(22),2,4,6(23),14,16(21),17,19-octaene.
What is the SMILES notation for 7,10,13-trioxapentacyclo[12.7.1.16,19.04,20.016,21]tricosa-1(22),2,4,6(23),14,16(21),17,19-octaene?
The canonical SMILES for 7,10,13-trioxapentacyclo[12.7.1.16,19.04,20.016,21]tricosa-1(22),2,4,6(23),14,16(21),17,19-octaene is c1cc2cc3cc4ccc5cc(cc1c5c24)OCCOCCO3.
What is the InChIKey of 7,10,13-trioxapentacyclo[12.7.1.16,19.04,20.016,21]tricosa-1(22),2,4,6(23),14,16(21),17,19-octaene?
The InChIKey is MEFPOISLBDCWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O3/c1-2-14-10-18-12-16-4-3-15-11-17(9-13(1)19(15)20(14)16)22-7-5-21-6-8-23-18/h1-4,9-12H,5-8H2.
What are the key properties of 7,10,13-trioxapentacyclo[12.7.1.16,19.04,20.016,21]tricosa-1(22),2,4,6(23),14,16(21),17,19-octaene?
7,10,13-trioxapentacyclo[12.7.1.16,19.04,20.016,21]tricosa-1(22),2,4,6(23),14,16(21),17,19-octaene has a molecular weight of 304.35 g/mol, XLogP of 4.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10,13-trioxapentacyclo[12.7.1.16,19.04,20.016,21]tricosa-1(22),2,4,6(23),14,16(21),17,19-octaene is sourced from PubChem (CID 101101992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).