5-oxahexacyclo[5.5.1.02,6.03,10.04,8.09,13]tridecane

C12H14O — CID 12585156

IUPAC5-oxahexacyclo[5.5.1.02,6.03,10.04,8.09,13]tridecane
SMILESC1CC2C3C4OC5C3C1C1C2C4C51
InChIInChI=1S/C12H14O/c1-2-4-6-5-3(1)7-8(4)12-10(6)9(5)11(7)13-12/h3-12H,1-2H2
InChIKeyNEFGUODQJQNJLH-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.53
Rot. Bonds

About 5-oxahexacyclo[5.5.1.02,6.03,10.04,8.09,13]tridecane

5-oxahexacyclo[5.5.1.02,6.03,10.04,8.09,13]tridecane (PubChem CID 12585156) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 5-oxahexacyclo[5.5.1.02,6.03,10.04,8.09,13]tridecane.

Molecular Properties

Compound Name5-oxahexacyclo[5.5.1.02,6.03,10.04,8.09,13]tridecane
PubChem CID12585156
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name5-oxahexacyclo[5.5.1.02,6.03,10.04,8.09,13]tridecane
SMILESC1CC2C3C4OC5C3C1C1C2C4C51
InChIInChI=1S/C12H14O/c1-2-4-6-5-3(1)7-8(4)12-10(6)9(5)11(7)13-12/h3-12H,1-2H2
InChIKeyNEFGUODQJQNJLH-UHFFFAOYSA-N
XLogP1.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-oxahexacyclo[5.5.1.02,6.03,10.04,8.09,13]tridecane?
The IUPAC name of 5-oxahexacyclo[5.5.1.02,6.03,10.04,8.09,13]tridecane (CID 12585156) is 5-oxahexacyclo[5.5.1.02,6.03,10.04,8.09,13]tridecane.
What is the SMILES notation for 5-oxahexacyclo[5.5.1.02,6.03,10.04,8.09,13]tridecane?
The canonical SMILES for 5-oxahexacyclo[5.5.1.02,6.03,10.04,8.09,13]tridecane is C1CC2C3C4OC5C3C1C1C2C4C51.
What is the InChIKey of 5-oxahexacyclo[5.5.1.02,6.03,10.04,8.09,13]tridecane?
The InChIKey is NEFGUODQJQNJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-2-4-6-5-3(1)7-8(4)12-10(6)9(5)11(7)13-12/h3-12H,1-2H2.
What are the key properties of 5-oxahexacyclo[5.5.1.02,6.03,10.04,8.09,13]tridecane?
5-oxahexacyclo[5.5.1.02,6.03,10.04,8.09,13]tridecane has a molecular weight of 174.24 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxahexacyclo[5.5.1.02,6.03,10.04,8.09,13]tridecane is sourced from PubChem (CID 12585156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).