2,2-dimethyl-7,8,11-trioxatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene

C17H18O3 — CID 87852503

IUPAC2,2-dimethyl-7,8,11-trioxatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene
SMILESCC1(C)c2ccc(cc2)OCCOOc2ccc1cc2
InChIInChI=1S/C17H18O3/c1-17(2)13-3-7-15(8-4-13)18-11-12-19-20-16-9-5-14(17)6-10-16/h3-10H,11-12H2,1-2H3
InChIKeyVWIAUDSMERGULK-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.72
Rot. Bonds

About 2,2-dimethyl-7,8,11-trioxatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene

2,2-dimethyl-7,8,11-trioxatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene (PubChem CID 87852503) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2,2-dimethyl-7,8,11-trioxatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene.

Molecular Properties

Compound Name2,2-dimethyl-7,8,11-trioxatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene
PubChem CID87852503
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name2,2-dimethyl-7,8,11-trioxatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene
SMILESCC1(C)c2ccc(cc2)OCCOOc2ccc1cc2
InChIInChI=1S/C17H18O3/c1-17(2)13-3-7-15(8-4-13)18-11-12-19-20-16-9-5-14(17)6-10-16/h3-10H,11-12H2,1-2H3
InChIKeyVWIAUDSMERGULK-UHFFFAOYSA-N
XLogP3.72
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.72
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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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
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copper bis(8-[(2,2-dimethyl-8-sulfanylidene-7,9-dioxa-8λ5-phosphatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaen-8-yl)imino]-2,2-dimethyl-8-sulfido-7,9-dioxa-8λ5-phosphatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaene)
CID 25268208

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7,8,11-trioxatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene?
The IUPAC name of 2,2-dimethyl-7,8,11-trioxatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene (CID 87852503) is 2,2-dimethyl-7,8,11-trioxatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene.
What is the SMILES notation for 2,2-dimethyl-7,8,11-trioxatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene?
The canonical SMILES for 2,2-dimethyl-7,8,11-trioxatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene is CC1(C)c2ccc(cc2)OCCOOc2ccc1cc2.
What is the InChIKey of 2,2-dimethyl-7,8,11-trioxatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene?
The InChIKey is VWIAUDSMERGULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-17(2)13-3-7-15(8-4-13)18-11-12-19-20-16-9-5-14(17)6-10-16/h3-10H,11-12H2,1-2H3.
What are the key properties of 2,2-dimethyl-7,8,11-trioxatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene?
2,2-dimethyl-7,8,11-trioxatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene has a molecular weight of 270.33 g/mol, XLogP of 3.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7,8,11-trioxatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene is sourced from PubChem (CID 87852503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).