3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene

C16H16O2 — CID 20679326

IUPAC3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene
SMILESCOc1ccc(OC)c2c1C1C=CC2C2C=CC12
InChIInChI=1S/C16H16O2/c1-17-13-7-8-14(18-2)16-12-6-5-11(15(13)16)9-3-4-10(9)12/h3-12H,1-2H3
InChIKeyFUSGIAVRWSPRGL-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.26
Rot. Bonds2

About 3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene

3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene (PubChem CID 20679326) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene.

Molecular Properties

Compound Name3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene
PubChem CID20679326
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Name3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene
SMILESCOc1ccc(OC)c2c1C1C=CC2C2C=CC12
InChIInChI=1S/C16H16O2/c1-17-13-7-8-14(18-2)16-12-6-5-11(15(13)16)9-3-4-10(9)12/h3-12H,1-2H3
InChIKeyFUSGIAVRWSPRGL-UHFFFAOYSA-N
XLogP3.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene?
The IUPAC name of 3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene (CID 20679326) is 3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene.
What is the SMILES notation for 3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene?
The canonical SMILES for 3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene is COc1ccc(OC)c2c1C1C=CC2C2C=CC12.
What is the InChIKey of 3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene?
The InChIKey is FUSGIAVRWSPRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2/c1-17-13-7-8-14(18-2)16-12-6-5-11(15(13)16)9-3-4-10(9)12/h3-12H,1-2H3.
What are the key properties of 3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene?
3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene has a molecular weight of 240.30 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene is sourced from PubChem (CID 20679326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).