(2S,5R,8R)-1-methoxy-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane

C16H28O2 — CID 91747505

IUPAC(2S,5R,8R)-1-methoxy-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane
SMILESCOC12CC[C@](C)(CC3[C@@H](C(C)C)CC[C@@]31C)O2
InChIInChI=1S/C16H28O2/c1-11(2)12-6-7-15(4)13(12)10-14(3)8-9-16(15,17-5)18-14/h11-13H,6-10H2,1-5H3/t12-,13?,14-,15+,16?/m1/s1
InChIKeyXQLGIQDOQAKOHV-XSGCYMIOSA-N
MW252.40 g/mol
LogP3.99
Rot. Bonds2

About (2S,5R,8R)-1-methoxy-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane

(2S,5R,8R)-1-methoxy-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane (PubChem CID 91747505) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (2S,5R,8R)-1-methoxy-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane.

Molecular Properties

Compound Name(2S,5R,8R)-1-methoxy-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane
PubChem CID91747505
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(2S,5R,8R)-1-methoxy-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane
SMILESCOC12CC[C@](C)(CC3[C@@H](C(C)C)CC[C@@]31C)O2
InChIInChI=1S/C16H28O2/c1-11(2)12-6-7-15(4)13(12)10-14(3)8-9-16(15,17-5)18-14/h11-13H,6-10H2,1-5H3/t12-,13?,14-,15+,16?/m1/s1
InChIKeyXQLGIQDOQAKOHV-XSGCYMIOSA-N
XLogP3.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,8R)-1-methoxy-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane?
The IUPAC name of (2S,5R,8R)-1-methoxy-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane (CID 91747505) is (2S,5R,8R)-1-methoxy-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane.
What is the SMILES notation for (2S,5R,8R)-1-methoxy-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane?
The canonical SMILES for (2S,5R,8R)-1-methoxy-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane is COC12CC[C@](C)(CC3[C@@H](C(C)C)CC[C@@]31C)O2.
What is the InChIKey of (2S,5R,8R)-1-methoxy-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane?
The InChIKey is XQLGIQDOQAKOHV-XSGCYMIOSA-N. The full InChI is InChI=1S/C16H28O2/c1-11(2)12-6-7-15(4)13(12)10-14(3)8-9-16(15,17-5)18-14/h11-13H,6-10H2,1-5H3/t12-,13?,14-,15+,16?/m1/s1.
What are the key properties of (2S,5R,8R)-1-methoxy-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane?
(2S,5R,8R)-1-methoxy-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane has a molecular weight of 252.40 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,8R)-1-methoxy-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane is sourced from PubChem (CID 91747505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).