9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,18,20,22,24,26-tridecaene

C26H14O — CID 151156458

IUPAC9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,18,20,22,24,26-tridecaene
SMILESC1=c2c(c3oc4ccccc4c3c3c2=Cc2ccccc2-3)-c2ccccc21
InChIInChI=1S/C26H14O/c1-3-9-17-15(7-1)13-20-21-14-16-8-2-4-10-18(16)24(21)26-25(23(17)20)19-11-5-6-12-22(19)27-26/h1-14H
InChIKeyMZIRENXYMUEHHA-UHFFFAOYSA-N
MW342.40 g/mol
LogP5.20
Rot. Bonds

About 9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,18,20,22,24,26-tridecaene

9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,18,20,22,24,26-tridecaene (PubChem CID 151156458) has the molecular formula C26H14O and a molecular weight of 342.40 g/mol. Its IUPAC name is 9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,18,20,22,24,26-tridecaene.

Molecular Properties

Compound Name9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,18,20,22,24,26-tridecaene
PubChem CID151156458
Molecular FormulaC26H14O
Molecular Weight342.40 g/mol
Exact Mass342.10
IUPAC Name9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,18,20,22,24,26-tridecaene
SMILESC1=c2c(c3oc4ccccc4c3c3c2=Cc2ccccc2-3)-c2ccccc21
InChIInChI=1S/C26H14O/c1-3-9-17-15(7-1)13-20-21-14-16-8-2-4-10-18(16)24(21)26-25(23(17)20)19-11-5-6-12-22(19)27-26/h1-14H
InChIKeyMZIRENXYMUEHHA-UHFFFAOYSA-N
XLogP5.20
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.40
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,18,20,22,24,26-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,18,20,22,24,26-tridecaene?
The IUPAC name of 9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,18,20,22,24,26-tridecaene (CID 151156458) is 9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,18,20,22,24,26-tridecaene.
What is the SMILES notation for 9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,18,20,22,24,26-tridecaene?
The canonical SMILES for 9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,18,20,22,24,26-tridecaene is C1=c2c(c3oc4ccccc4c3c3c2=Cc2ccccc2-3)-c2ccccc21.
What is the InChIKey of 9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,18,20,22,24,26-tridecaene?
The InChIKey is MZIRENXYMUEHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14O/c1-3-9-17-15(7-1)13-20-21-14-16-8-2-4-10-18(16)24(21)26-25(23(17)20)19-11-5-6-12-22(19)27-26/h1-14H.
What are the key properties of 9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,18,20,22,24,26-tridecaene?
9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,18,20,22,24,26-tridecaene has a molecular weight of 342.40 g/mol, XLogP of 5.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,18,20,22,24,26-tridecaene is sourced from PubChem (CID 151156458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).