(1R,5S,7S,8R,11R)-7-(hydroxymethyl)-5,7,11-trimethyltricyclo[6.3.0.01,5]undec-2-en-4-one

C15H22O2 — CID 139585417

IUPAC(1R,5S,7S,8R,11R)-7-(hydroxymethyl)-5,7,11-trimethyltricyclo[6.3.0.01,5]undec-2-en-4-one
SMILESC[C@@H]1CC[C@H]2[C@@](C)(CO)C[C@]3(C)C(=O)C=C[C@]123
InChIInChI=1S/C15H22O2/c1-10-4-5-11-13(2,9-16)8-14(3)12(17)6-7-15(10,11)14/h6-7,10-11,16H,4-5,8-9H2,1-3H3/t10-,11+,13-,14-,15+/m1/s1
InChIKeyNJGZFBDZQNEJEN-BJBXXJATSA-N
MW234.34 g/mol
LogP2.57
Rot. Bonds1

About (1R,5S,7S,8R,11R)-7-(hydroxymethyl)-5,7,11-trimethyltricyclo[6.3.0.01,5]undec-2-en-4-one

(1R,5S,7S,8R,11R)-7-(hydroxymethyl)-5,7,11-trimethyltricyclo[6.3.0.01,5]undec-2-en-4-one (PubChem CID 139585417) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1R,5S,7S,8R,11R)-7-(hydroxymethyl)-5,7,11-trimethyltricyclo[6.3.0.01,5]undec-2-en-4-one.

Molecular Properties

Compound Name(1R,5S,7S,8R,11R)-7-(hydroxymethyl)-5,7,11-trimethyltricyclo[6.3.0.01,5]undec-2-en-4-one
PubChem CID139585417
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1R,5S,7S,8R,11R)-7-(hydroxymethyl)-5,7,11-trimethyltricyclo[6.3.0.01,5]undec-2-en-4-one
SMILESC[C@@H]1CC[C@H]2[C@@](C)(CO)C[C@]3(C)C(=O)C=C[C@]123
InChIInChI=1S/C15H22O2/c1-10-4-5-11-13(2,9-16)8-14(3)12(17)6-7-15(10,11)14/h6-7,10-11,16H,4-5,8-9H2,1-3H3/t10-,11+,13-,14-,15+/m1/s1
InChIKeyNJGZFBDZQNEJEN-BJBXXJATSA-N
XLogP2.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,7S,8R,11R)-7-(hydroxymethyl)-5,7,11-trimethyltricyclo[6.3.0.01,5]undec-2-en-4-one?
The IUPAC name of (1R,5S,7S,8R,11R)-7-(hydroxymethyl)-5,7,11-trimethyltricyclo[6.3.0.01,5]undec-2-en-4-one (CID 139585417) is (1R,5S,7S,8R,11R)-7-(hydroxymethyl)-5,7,11-trimethyltricyclo[6.3.0.01,5]undec-2-en-4-one.
What is the SMILES notation for (1R,5S,7S,8R,11R)-7-(hydroxymethyl)-5,7,11-trimethyltricyclo[6.3.0.01,5]undec-2-en-4-one?
The canonical SMILES for (1R,5S,7S,8R,11R)-7-(hydroxymethyl)-5,7,11-trimethyltricyclo[6.3.0.01,5]undec-2-en-4-one is C[C@@H]1CC[C@H]2[C@@](C)(CO)C[C@]3(C)C(=O)C=C[C@]123.
What is the InChIKey of (1R,5S,7S,8R,11R)-7-(hydroxymethyl)-5,7,11-trimethyltricyclo[6.3.0.01,5]undec-2-en-4-one?
The InChIKey is NJGZFBDZQNEJEN-BJBXXJATSA-N. The full InChI is InChI=1S/C15H22O2/c1-10-4-5-11-13(2,9-16)8-14(3)12(17)6-7-15(10,11)14/h6-7,10-11,16H,4-5,8-9H2,1-3H3/t10-,11+,13-,14-,15+/m1/s1.
What are the key properties of (1R,5S,7S,8R,11R)-7-(hydroxymethyl)-5,7,11-trimethyltricyclo[6.3.0.01,5]undec-2-en-4-one?
(1R,5S,7S,8R,11R)-7-(hydroxymethyl)-5,7,11-trimethyltricyclo[6.3.0.01,5]undec-2-en-4-one has a molecular weight of 234.34 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7S,8R,11R)-7-(hydroxymethyl)-5,7,11-trimethyltricyclo[6.3.0.01,5]undec-2-en-4-one is sourced from PubChem (CID 139585417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).