(1S,3S,4S,7R,8R)-1,3,4,6,6-pentamethyl-2-oxatricyclo[5.3.1.03,8]undecane

C15H26O — CID 91749850

IUPAC(1S,3S,4S,7R,8R)-1,3,4,6,6-pentamethyl-2-oxatricyclo[5.3.1.03,8]undecane
SMILESC[C@H]1CC(C)(C)[C@@H]2C[C@]3(C)CC[C@H]2[C@@]1(C)O3
InChIInChI=1S/C15H26O/c1-10-8-13(2,3)12-9-14(4)7-6-11(12)15(10,5)16-14/h10-12H,6-9H2,1-5H3/t10-,11+,12+,14-,15-/m0/s1
InChIKeyIQWAWENFFQLNLN-HPYVJYLESA-N
MW222.37 g/mol
LogP4.02
Rot. Bonds

About (1S,3S,4S,7R,8R)-1,3,4,6,6-pentamethyl-2-oxatricyclo[5.3.1.03,8]undecane

(1S,3S,4S,7R,8R)-1,3,4,6,6-pentamethyl-2-oxatricyclo[5.3.1.03,8]undecane (PubChem CID 91749850) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is (1S,3S,4S,7R,8R)-1,3,4,6,6-pentamethyl-2-oxatricyclo[5.3.1.03,8]undecane.

Molecular Properties

Compound Name(1S,3S,4S,7R,8R)-1,3,4,6,6-pentamethyl-2-oxatricyclo[5.3.1.03,8]undecane
PubChem CID91749850
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name(1S,3S,4S,7R,8R)-1,3,4,6,6-pentamethyl-2-oxatricyclo[5.3.1.03,8]undecane
SMILESC[C@H]1CC(C)(C)[C@@H]2C[C@]3(C)CC[C@H]2[C@@]1(C)O3
InChIInChI=1S/C15H26O/c1-10-8-13(2,3)12-9-14(4)7-6-11(12)15(10,5)16-14/h10-12H,6-9H2,1-5H3/t10-,11+,12+,14-,15-/m0/s1
InChIKeyIQWAWENFFQLNLN-HPYVJYLESA-N
XLogP4.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,7R,8R)-1,3,4,6,6-pentamethyl-2-oxatricyclo[5.3.1.03,8]undecane?
The IUPAC name of (1S,3S,4S,7R,8R)-1,3,4,6,6-pentamethyl-2-oxatricyclo[5.3.1.03,8]undecane (CID 91749850) is (1S,3S,4S,7R,8R)-1,3,4,6,6-pentamethyl-2-oxatricyclo[5.3.1.03,8]undecane.
What is the SMILES notation for (1S,3S,4S,7R,8R)-1,3,4,6,6-pentamethyl-2-oxatricyclo[5.3.1.03,8]undecane?
The canonical SMILES for (1S,3S,4S,7R,8R)-1,3,4,6,6-pentamethyl-2-oxatricyclo[5.3.1.03,8]undecane is C[C@H]1CC(C)(C)[C@@H]2C[C@]3(C)CC[C@H]2[C@@]1(C)O3.
What is the InChIKey of (1S,3S,4S,7R,8R)-1,3,4,6,6-pentamethyl-2-oxatricyclo[5.3.1.03,8]undecane?
The InChIKey is IQWAWENFFQLNLN-HPYVJYLESA-N. The full InChI is InChI=1S/C15H26O/c1-10-8-13(2,3)12-9-14(4)7-6-11(12)15(10,5)16-14/h10-12H,6-9H2,1-5H3/t10-,11+,12+,14-,15-/m0/s1.
What are the key properties of (1S,3S,4S,7R,8R)-1,3,4,6,6-pentamethyl-2-oxatricyclo[5.3.1.03,8]undecane?
(1S,3S,4S,7R,8R)-1,3,4,6,6-pentamethyl-2-oxatricyclo[5.3.1.03,8]undecane has a molecular weight of 222.37 g/mol, XLogP of 4.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,7R,8R)-1,3,4,6,6-pentamethyl-2-oxatricyclo[5.3.1.03,8]undecane is sourced from PubChem (CID 91749850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).