(3R,5R,8R)-8-methoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane

C12H16O — CID 10035130

IUPAC(3R,5R,8R)-8-methoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane
SMILESCOC1C2C3CC4C1[C@@H]1C[C@H]4C3C21
InChIInChI=1S/C12H16O/c1-13-12-9-5-3-6-8-4(5)2-7(9)10(8)11(6)12/h4-12H,2-3H2,1H3/t4-,5?,6?,7+,8?,9?,10?,11?,12?/m1/s1
InChIKeyJGFYHTKYPKFIBI-WTBOKQQLSA-N
MW176.26 g/mol
LogP1.78
Rot. Bonds1

About (3R,5R,8R)-8-methoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane

(3R,5R,8R)-8-methoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane (PubChem CID 10035130) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is (3R,5R,8R)-8-methoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane.

Molecular Properties

Compound Name(3R,5R,8R)-8-methoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane
PubChem CID10035130
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name(3R,5R,8R)-8-methoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane
SMILESCOC1C2C3CC4C1[C@@H]1C[C@H]4C3C21
InChIInChI=1S/C12H16O/c1-13-12-9-5-3-6-8-4(5)2-7(9)10(8)11(6)12/h4-12H,2-3H2,1H3/t4-,5?,6?,7+,8?,9?,10?,11?,12?/m1/s1
InChIKeyJGFYHTKYPKFIBI-WTBOKQQLSA-N
XLogP1.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R)-8-methoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane?
The IUPAC name of (3R,5R,8R)-8-methoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane (CID 10035130) is (3R,5R,8R)-8-methoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane.
What is the SMILES notation for (3R,5R,8R)-8-methoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane?
The canonical SMILES for (3R,5R,8R)-8-methoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane is COC1C2C3CC4C1[C@@H]1C[C@H]4C3C21.
What is the InChIKey of (3R,5R,8R)-8-methoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane?
The InChIKey is JGFYHTKYPKFIBI-WTBOKQQLSA-N. The full InChI is InChI=1S/C12H16O/c1-13-12-9-5-3-6-8-4(5)2-7(9)10(8)11(6)12/h4-12H,2-3H2,1H3/t4-,5?,6?,7+,8?,9?,10?,11?,12?/m1/s1.
What are the key properties of (3R,5R,8R)-8-methoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane?
(3R,5R,8R)-8-methoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane has a molecular weight of 176.26 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R)-8-methoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane is sourced from PubChem (CID 10035130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).