2,2-dimethyl-5-naphthalen-1-yl-7,8,9-trioxatricyclo[8.2.2.23,6]hexadeca-1(12),3,5,10,13,15-hexaene

C25H20O3 — CID 90951052

IUPAC2,2-dimethyl-5-naphthalen-1-yl-7,8,9-trioxatricyclo[8.2.2.23,6]hexadeca-1(12),3,5,10,13,15-hexaene
SMILESCC1(C)c2ccc(cc2)OOOc2ccc1cc2-c1cccc2ccccc12
InChIInChI=1S/C25H20O3/c1-25(2)18-10-13-20(14-11-18)26-28-27-24-15-12-19(25)16-23(24)22-9-5-7-17-6-3-4-8-21(17)22/h3-16H,1-2H3
InChIKeyDEYYROQTCHVHDC-UHFFFAOYSA-N
MW368.43 g/mol
LogP6.45
Rot. Bonds1

About 2,2-dimethyl-5-naphthalen-1-yl-7,8,9-trioxatricyclo[8.2.2.23,6]hexadeca-1(12),3,5,10,13,15-hexaene

2,2-dimethyl-5-naphthalen-1-yl-7,8,9-trioxatricyclo[8.2.2.23,6]hexadeca-1(12),3,5,10,13,15-hexaene (PubChem CID 90951052) has the molecular formula C25H20O3 and a molecular weight of 368.43 g/mol. Its IUPAC name is 2,2-dimethyl-5-naphthalen-1-yl-7,8,9-trioxatricyclo[8.2.2.23,6]hexadeca-1(12),3,5,10,13,15-hexaene.

Molecular Properties

Compound Name2,2-dimethyl-5-naphthalen-1-yl-7,8,9-trioxatricyclo[8.2.2.23,6]hexadeca-1(12),3,5,10,13,15-hexaene
PubChem CID90951052
Molecular FormulaC25H20O3
Molecular Weight368.43 g/mol
Exact Mass368.14
IUPAC Name2,2-dimethyl-5-naphthalen-1-yl-7,8,9-trioxatricyclo[8.2.2.23,6]hexadeca-1(12),3,5,10,13,15-hexaene
SMILESCC1(C)c2ccc(cc2)OOOc2ccc1cc2-c1cccc2ccccc12
InChIInChI=1S/C25H20O3/c1-25(2)18-10-13-20(14-11-18)26-28-27-24-15-12-19(25)16-23(24)22-9-5-7-17-6-3-4-8-21(17)22/h3-16H,1-2H3
InChIKeyDEYYROQTCHVHDC-UHFFFAOYSA-N
XLogP6.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.43
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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9-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-12,12-dimethyl-15-naphthalen-1-ylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-naphthalen-1-yl-7,8,9-trioxatricyclo[8.2.2.23,6]hexadeca-1(12),3,5,10,13,15-hexaene?
The IUPAC name of 2,2-dimethyl-5-naphthalen-1-yl-7,8,9-trioxatricyclo[8.2.2.23,6]hexadeca-1(12),3,5,10,13,15-hexaene (CID 90951052) is 2,2-dimethyl-5-naphthalen-1-yl-7,8,9-trioxatricyclo[8.2.2.23,6]hexadeca-1(12),3,5,10,13,15-hexaene.
What is the SMILES notation for 2,2-dimethyl-5-naphthalen-1-yl-7,8,9-trioxatricyclo[8.2.2.23,6]hexadeca-1(12),3,5,10,13,15-hexaene?
The canonical SMILES for 2,2-dimethyl-5-naphthalen-1-yl-7,8,9-trioxatricyclo[8.2.2.23,6]hexadeca-1(12),3,5,10,13,15-hexaene is CC1(C)c2ccc(cc2)OOOc2ccc1cc2-c1cccc2ccccc12.
What is the InChIKey of 2,2-dimethyl-5-naphthalen-1-yl-7,8,9-trioxatricyclo[8.2.2.23,6]hexadeca-1(12),3,5,10,13,15-hexaene?
The InChIKey is DEYYROQTCHVHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O3/c1-25(2)18-10-13-20(14-11-18)26-28-27-24-15-12-19(25)16-23(24)22-9-5-7-17-6-3-4-8-21(17)22/h3-16H,1-2H3.
What are the key properties of 2,2-dimethyl-5-naphthalen-1-yl-7,8,9-trioxatricyclo[8.2.2.23,6]hexadeca-1(12),3,5,10,13,15-hexaene?
2,2-dimethyl-5-naphthalen-1-yl-7,8,9-trioxatricyclo[8.2.2.23,6]hexadeca-1(12),3,5,10,13,15-hexaene has a molecular weight of 368.43 g/mol, XLogP of 6.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-naphthalen-1-yl-7,8,9-trioxatricyclo[8.2.2.23,6]hexadeca-1(12),3,5,10,13,15-hexaene is sourced from PubChem (CID 90951052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).