2,3,4,5,12,13-hexaoxatetracyclo[9.1.1.01,6.06,11]tridecane

C7H8O6 — CID 91341477

IUPAC2,3,4,5,12,13-hexaoxatetracyclo[9.1.1.01,6.06,11]tridecane
SMILESC1CCC23OOOOC24OC3(C1)O4
InChIInChI=1S/C7H8O6/c1-2-4-6-5(3-1)7(8-6,9-6)11-13-12-10-5/h1-4H2
InChIKeyYUJLBLXXARFVLV-UHFFFAOYSA-N
MW188.13 g/mol
LogP0.53
Rot. Bonds

About 2,3,4,5,12,13-hexaoxatetracyclo[9.1.1.01,6.06,11]tridecane

2,3,4,5,12,13-hexaoxatetracyclo[9.1.1.01,6.06,11]tridecane (PubChem CID 91341477) has the molecular formula C7H8O6 and a molecular weight of 188.13 g/mol. Its IUPAC name is 2,3,4,5,12,13-hexaoxatetracyclo[9.1.1.01,6.06,11]tridecane.

Molecular Properties

Compound Name2,3,4,5,12,13-hexaoxatetracyclo[9.1.1.01,6.06,11]tridecane
PubChem CID91341477
Molecular FormulaC7H8O6
Molecular Weight188.13 g/mol
Exact Mass188.03
IUPAC Name2,3,4,5,12,13-hexaoxatetracyclo[9.1.1.01,6.06,11]tridecane
SMILESC1CCC23OOOOC24OC3(C1)O4
InChIInChI=1S/C7H8O6/c1-2-4-6-5(3-1)7(8-6,9-6)11-13-12-10-5/h1-4H2
InChIKeyYUJLBLXXARFVLV-UHFFFAOYSA-N
XLogP0.53
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.13
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,12,13-hexaoxatetracyclo[9.1.1.01,6.06,11]tridecane?
The IUPAC name of 2,3,4,5,12,13-hexaoxatetracyclo[9.1.1.01,6.06,11]tridecane (CID 91341477) is 2,3,4,5,12,13-hexaoxatetracyclo[9.1.1.01,6.06,11]tridecane.
What is the SMILES notation for 2,3,4,5,12,13-hexaoxatetracyclo[9.1.1.01,6.06,11]tridecane?
The canonical SMILES for 2,3,4,5,12,13-hexaoxatetracyclo[9.1.1.01,6.06,11]tridecane is C1CCC23OOOOC24OC3(C1)O4.
What is the InChIKey of 2,3,4,5,12,13-hexaoxatetracyclo[9.1.1.01,6.06,11]tridecane?
The InChIKey is YUJLBLXXARFVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O6/c1-2-4-6-5(3-1)7(8-6,9-6)11-13-12-10-5/h1-4H2.
What are the key properties of 2,3,4,5,12,13-hexaoxatetracyclo[9.1.1.01,6.06,11]tridecane?
2,3,4,5,12,13-hexaoxatetracyclo[9.1.1.01,6.06,11]tridecane has a molecular weight of 188.13 g/mol, XLogP of 0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,12,13-hexaoxatetracyclo[9.1.1.01,6.06,11]tridecane is sourced from PubChem (CID 91341477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).