27-oxaoctacyclo[17.7.1.04,25.07,24.010,23.013,22.016,21.020,26]heptacosa-1(26),2,4(25),5,7(24),8,10(23),11,13(22),14,16(21),17,19-tridecaene

C26H12O — CID 177472934

IUPAC27-oxaoctacyclo[17.7.1.04,25.07,24.010,23.013,22.016,21.020,26]heptacosa-1(26),2,4(25),5,7(24),8,10(23),11,13(22),14,16(21),17,19-tridecaene
SMILESc1cc2ccc3ccc4oc5ccc6ccc7ccc1c1c2c3c4c5c6c71
InChIInChI=1S/C26H12O/c1-3-14-5-7-16-9-11-18-25-23(16)21(14)20-13(1)2-4-15-6-8-17-10-12-19(27-18)26(25)24(17)22(15)20/h1-12H
InChIKeyONEPIEPLJRFXNG-UHFFFAOYSA-N
MW340.38 g/mol
LogP7.67
Rot. Bonds

About 27-oxaoctacyclo[17.7.1.04,25.07,24.010,23.013,22.016,21.020,26]heptacosa-1(26),2,4(25),5,7(24),8,10(23),11,13(22),14,16(21),17,19-tridecaene

27-oxaoctacyclo[17.7.1.04,25.07,24.010,23.013,22.016,21.020,26]heptacosa-1(26),2,4(25),5,7(24),8,10(23),11,13(22),14,16(21),17,19-tridecaene (PubChem CID 177472934) has the molecular formula C26H12O and a molecular weight of 340.38 g/mol. Its IUPAC name is 27-oxaoctacyclo[17.7.1.04,25.07,24.010,23.013,22.016,21.020,26]heptacosa-1(26),2,4(25),5,7(24),8,10(23),11,13(22),14,16(21),17,19-tridecaene.

Molecular Properties

Compound Name27-oxaoctacyclo[17.7.1.04,25.07,24.010,23.013,22.016,21.020,26]heptacosa-1(26),2,4(25),5,7(24),8,10(23),11,13(22),14,16(21),17,19-tridecaene
PubChem CID177472934
Molecular FormulaC26H12O
Molecular Weight340.38 g/mol
Exact Mass340.09
IUPAC Name27-oxaoctacyclo[17.7.1.04,25.07,24.010,23.013,22.016,21.020,26]heptacosa-1(26),2,4(25),5,7(24),8,10(23),11,13(22),14,16(21),17,19-tridecaene
SMILESc1cc2ccc3ccc4oc5ccc6ccc7ccc1c1c2c3c4c5c6c71
InChIInChI=1S/C26H12O/c1-3-14-5-7-16-9-11-18-25-23(16)21(14)20-13(1)2-4-15-6-8-17-10-12-19(27-18)26(25)24(17)22(15)20/h1-12H
InChIKeyONEPIEPLJRFXNG-UHFFFAOYSA-N
XLogP7.67
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.38
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 27-oxaoctacyclo[17.7.1.04,25.07,24.010,23.013,22.016,21.020,26]heptacosa-1(26),2,4(25),5,7(24),8,10(23),11,13(22),14,16(21),17,19-tridecaene with MolForge

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Related Compounds

coronene
CID 9115
4,20-dinaphthalen-1-yl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene
CID 58461828
lithium;coronene;hydride
CID 174462222
15-oxa-20,22-diazaheptacyclo[12.11.0.02,11.03,8.04,23.016,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19(24),20,22-dodecaene
CID 177271348
2-(9,17-dioxaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)-6-phenylpyridine
CID 164962191
22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
CID 178088617
12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-5,19-diamine
CID 176729850
2-[4-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16(21),17,19-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164845501
11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaene-3,6-diol
CID 123457192
26-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-oxa-26-azaoctacyclo[16.7.1.04,24.06,23.09,22.012,21.015,20.019,25]hexacosa-1(25),2,4(24),6(23),7,9(22),10,12(21),13,15(20),16,18-dodecaene
CID 162770204
1,11-difluorobenzo[a]xanthen-12-one
CID 135193836
13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene-2-thione
CID 12588753

Frequently Asked Questions

What is the IUPAC name of 27-oxaoctacyclo[17.7.1.04,25.07,24.010,23.013,22.016,21.020,26]heptacosa-1(26),2,4(25),5,7(24),8,10(23),11,13(22),14,16(21),17,19-tridecaene?
The IUPAC name of 27-oxaoctacyclo[17.7.1.04,25.07,24.010,23.013,22.016,21.020,26]heptacosa-1(26),2,4(25),5,7(24),8,10(23),11,13(22),14,16(21),17,19-tridecaene (CID 177472934) is 27-oxaoctacyclo[17.7.1.04,25.07,24.010,23.013,22.016,21.020,26]heptacosa-1(26),2,4(25),5,7(24),8,10(23),11,13(22),14,16(21),17,19-tridecaene.
What is the SMILES notation for 27-oxaoctacyclo[17.7.1.04,25.07,24.010,23.013,22.016,21.020,26]heptacosa-1(26),2,4(25),5,7(24),8,10(23),11,13(22),14,16(21),17,19-tridecaene?
The canonical SMILES for 27-oxaoctacyclo[17.7.1.04,25.07,24.010,23.013,22.016,21.020,26]heptacosa-1(26),2,4(25),5,7(24),8,10(23),11,13(22),14,16(21),17,19-tridecaene is c1cc2ccc3ccc4oc5ccc6ccc7ccc1c1c2c3c4c5c6c71.
What is the InChIKey of 27-oxaoctacyclo[17.7.1.04,25.07,24.010,23.013,22.016,21.020,26]heptacosa-1(26),2,4(25),5,7(24),8,10(23),11,13(22),14,16(21),17,19-tridecaene?
The InChIKey is ONEPIEPLJRFXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12O/c1-3-14-5-7-16-9-11-18-25-23(16)21(14)20-13(1)2-4-15-6-8-17-10-12-19(27-18)26(25)24(17)22(15)20/h1-12H.
What are the key properties of 27-oxaoctacyclo[17.7.1.04,25.07,24.010,23.013,22.016,21.020,26]heptacosa-1(26),2,4(25),5,7(24),8,10(23),11,13(22),14,16(21),17,19-tridecaene?
27-oxaoctacyclo[17.7.1.04,25.07,24.010,23.013,22.016,21.020,26]heptacosa-1(26),2,4(25),5,7(24),8,10(23),11,13(22),14,16(21),17,19-tridecaene has a molecular weight of 340.38 g/mol, XLogP of 7.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 27-oxaoctacyclo[17.7.1.04,25.07,24.010,23.013,22.016,21.020,26]heptacosa-1(26),2,4(25),5,7(24),8,10(23),11,13(22),14,16(21),17,19-tridecaene is sourced from PubChem (CID 177472934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).