1,8-dimethyl-15,16,17-trioxatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene

C16H14O3 — CID 165346598

IUPAC1,8-dimethyl-15,16,17-trioxatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene
SMILESCC12OOOC(C)(c3ccccc31)c1ccccc12
InChIInChI=1S/C16H14O3/c1-15-11-7-3-5-9-13(11)16(2,18-19-17-15)14-10-6-4-8-12(14)15/h3-10H,1-2H3
InChIKeyPTCUGPRKAZYWEQ-UHFFFAOYSA-N
MW254.29 g/mol
LogP3.42
Rot. Bonds

About 1,8-dimethyl-15,16,17-trioxatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene

1,8-dimethyl-15,16,17-trioxatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene (PubChem CID 165346598) has the molecular formula C16H14O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1,8-dimethyl-15,16,17-trioxatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene.

Molecular Properties

Compound Name1,8-dimethyl-15,16,17-trioxatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene
PubChem CID165346598
Molecular FormulaC16H14O3
Molecular Weight254.29 g/mol
Exact Mass254.09
IUPAC Name1,8-dimethyl-15,16,17-trioxatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene
SMILESCC12OOOC(C)(c3ccccc31)c1ccccc12
InChIInChI=1S/C16H14O3/c1-15-11-7-3-5-9-13(11)16(2,18-19-17-15)14-10-6-4-8-12(14)15/h3-10H,1-2H3
InChIKeyPTCUGPRKAZYWEQ-UHFFFAOYSA-N
XLogP3.42
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,8-dimethyl-15,16,17-trioxatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene?
The IUPAC name of 1,8-dimethyl-15,16,17-trioxatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene (CID 165346598) is 1,8-dimethyl-15,16,17-trioxatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene.
What is the SMILES notation for 1,8-dimethyl-15,16,17-trioxatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene?
The canonical SMILES for 1,8-dimethyl-15,16,17-trioxatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene is CC12OOOC(C)(c3ccccc31)c1ccccc12.
What is the InChIKey of 1,8-dimethyl-15,16,17-trioxatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene?
The InChIKey is PTCUGPRKAZYWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c1-15-11-7-3-5-9-13(11)16(2,18-19-17-15)14-10-6-4-8-12(14)15/h3-10H,1-2H3.
What are the key properties of 1,8-dimethyl-15,16,17-trioxatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene?
1,8-dimethyl-15,16,17-trioxatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene has a molecular weight of 254.29 g/mol, XLogP of 3.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethyl-15,16,17-trioxatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene is sourced from PubChem (CID 165346598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).