(1S,5S,6R,8R)-6-methyltricyclo[6.3.0.01,5]undecane-5,8-diol

C12H20O2 — CID 131857790

IUPAC(1S,5S,6R,8R)-6-methyltricyclo[6.3.0.01,5]undecane-5,8-diol
SMILESC[C@@H]1C[C@]2(O)CCC[C@]23CCC[C@]13O
InChIInChI=1S/C12H20O2/c1-9-8-11(13)6-2-4-10(11)5-3-7-12(9,10)14/h9,13-14H,2-8H2,1H3/t9-,10+,11-,12+/m1/s1
InChIKeyPCYBHMGGXJHGDE-KXNHARMFSA-N
MW196.29 g/mol
LogP1.84
Rot. Bonds

About (1S,5S,6R,8R)-6-methyltricyclo[6.3.0.01,5]undecane-5,8-diol

(1S,5S,6R,8R)-6-methyltricyclo[6.3.0.01,5]undecane-5,8-diol (PubChem CID 131857790) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (1S,5S,6R,8R)-6-methyltricyclo[6.3.0.01,5]undecane-5,8-diol.

Molecular Properties

Compound Name(1S,5S,6R,8R)-6-methyltricyclo[6.3.0.01,5]undecane-5,8-diol
PubChem CID131857790
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(1S,5S,6R,8R)-6-methyltricyclo[6.3.0.01,5]undecane-5,8-diol
SMILESC[C@@H]1C[C@]2(O)CCC[C@]23CCC[C@]13O
InChIInChI=1S/C12H20O2/c1-9-8-11(13)6-2-4-10(11)5-3-7-12(9,10)14/h9,13-14H,2-8H2,1H3/t9-,10+,11-,12+/m1/s1
InChIKeyPCYBHMGGXJHGDE-KXNHARMFSA-N
XLogP1.84
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,8R)-6-methyltricyclo[6.3.0.01,5]undecane-5,8-diol?
The IUPAC name of (1S,5S,6R,8R)-6-methyltricyclo[6.3.0.01,5]undecane-5,8-diol (CID 131857790) is (1S,5S,6R,8R)-6-methyltricyclo[6.3.0.01,5]undecane-5,8-diol.
What is the SMILES notation for (1S,5S,6R,8R)-6-methyltricyclo[6.3.0.01,5]undecane-5,8-diol?
The canonical SMILES for (1S,5S,6R,8R)-6-methyltricyclo[6.3.0.01,5]undecane-5,8-diol is C[C@@H]1C[C@]2(O)CCC[C@]23CCC[C@]13O.
What is the InChIKey of (1S,5S,6R,8R)-6-methyltricyclo[6.3.0.01,5]undecane-5,8-diol?
The InChIKey is PCYBHMGGXJHGDE-KXNHARMFSA-N. The full InChI is InChI=1S/C12H20O2/c1-9-8-11(13)6-2-4-10(11)5-3-7-12(9,10)14/h9,13-14H,2-8H2,1H3/t9-,10+,11-,12+/m1/s1.
What are the key properties of (1S,5S,6R,8R)-6-methyltricyclo[6.3.0.01,5]undecane-5,8-diol?
(1S,5S,6R,8R)-6-methyltricyclo[6.3.0.01,5]undecane-5,8-diol has a molecular weight of 196.29 g/mol, XLogP of 1.84, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,8R)-6-methyltricyclo[6.3.0.01,5]undecane-5,8-diol is sourced from PubChem (CID 131857790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).