2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)oxirane

C19H18O — CID 21415005

IUPAC2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)oxirane
SMILESc1ccc2c(c1)C1CCC2(CC2CO2)c2ccccc21
InChIInChI=1S/C19H18O/c1-3-7-17-15(5-1)14-9-10-19(17,11-13-12-20-13)18-8-4-2-6-16(14)18/h1-8,13-14H,9-12H2
InChIKeyDJSYULDJEVXORO-UHFFFAOYSA-N
MW262.35 g/mol
LogP4.00
Rot. Bonds2

About 2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)oxirane

2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)oxirane (PubChem CID 21415005) has the molecular formula C19H18O and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)oxirane.

Molecular Properties

Compound Name2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)oxirane
PubChem CID21415005
Molecular FormulaC19H18O
Molecular Weight262.35 g/mol
Exact Mass262.14
IUPAC Name2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)oxirane
SMILESc1ccc2c(c1)C1CCC2(CC2CO2)c2ccccc21
InChIInChI=1S/C19H18O/c1-3-7-17-15(5-1)14-9-10-19(17,11-13-12-20-13)18-8-4-2-6-16(14)18/h1-8,13-14H,9-12H2
InChIKeyDJSYULDJEVXORO-UHFFFAOYSA-N
XLogP4.00
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)oxirane?
The IUPAC name of 2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)oxirane (CID 21415005) is 2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)oxirane.
What is the SMILES notation for 2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)oxirane?
The canonical SMILES for 2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)oxirane is c1ccc2c(c1)C1CCC2(CC2CO2)c2ccccc21.
What is the InChIKey of 2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)oxirane?
The InChIKey is DJSYULDJEVXORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O/c1-3-7-17-15(5-1)14-9-10-19(17,11-13-12-20-13)18-8-4-2-6-16(14)18/h1-8,13-14H,9-12H2.
What are the key properties of 2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)oxirane?
2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)oxirane has a molecular weight of 262.35 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)oxirane is sourced from PubChem (CID 21415005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).