4-methoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene

C23H16O — CID 102346383

IUPAC4-methoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
SMILESCOc1cccc2ccc3ccc4ccc5ccccc5c4c3c12
InChIInChI=1S/C23H16O/c1-24-20-8-4-6-16-11-13-18-14-12-17-10-9-15-5-2-3-7-19(15)21(17)23(18)22(16)20/h2-14H,1H3
InChIKeyAFGNHDMNZSIZEC-UHFFFAOYSA-N
MW308.38 g/mol
LogP6.31
Rot. Bonds1

About 4-methoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene

4-methoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene (PubChem CID 102346383) has the molecular formula C23H16O and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-methoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name4-methoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
PubChem CID102346383
Molecular FormulaC23H16O
Molecular Weight308.38 g/mol
Exact Mass308.12
IUPAC Name4-methoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
SMILESCOc1cccc2ccc3ccc4ccc5ccccc5c4c3c12
InChIInChI=1S/C23H16O/c1-24-20-8-4-6-16-11-13-18-14-12-17-10-9-15-5-2-3-7-19(15)21(17)23(18)22(16)20/h2-14H,1H3
InChIKeyAFGNHDMNZSIZEC-UHFFFAOYSA-N
XLogP6.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.38
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-methoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene?
The IUPAC name of 4-methoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene (CID 102346383) is 4-methoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene.
What is the SMILES notation for 4-methoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene?
The canonical SMILES for 4-methoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene is COc1cccc2ccc3ccc4ccc5ccccc5c4c3c12.
What is the InChIKey of 4-methoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene?
The InChIKey is AFGNHDMNZSIZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O/c1-24-20-8-4-6-16-11-13-18-14-12-17-10-9-15-5-2-3-7-19(15)21(17)23(18)22(16)20/h2-14H,1H3.
What are the key properties of 4-methoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene?
4-methoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene has a molecular weight of 308.38 g/mol, XLogP of 6.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene is sourced from PubChem (CID 102346383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).