(1S,2S,7R)-2,6,6-trimethyltricyclo[5.3.1.01,5]undecan-8-one

C14H22O — CID 6428352

IUPAC(1S,2S,7R)-2,6,6-trimethyltricyclo[5.3.1.01,5]undecan-8-one
SMILESC[C@H]1CCC2C(C)(C)[C@H]3C[C@]21CCC3=O
InChIInChI=1S/C14H22O/c1-9-4-5-12-13(2,3)10-8-14(9,12)7-6-11(10)15/h9-10,12H,4-8H2,1-3H3/t9-,10-,12?,14-/m0/s1
InChIKeyLHRXTEZLJOREFX-JCQLROARSA-N
MW206.33 g/mol
LogP3.43
Rot. Bonds

About (1S,2S,7R)-2,6,6-trimethyltricyclo[5.3.1.01,5]undecan-8-one

(1S,2S,7R)-2,6,6-trimethyltricyclo[5.3.1.01,5]undecan-8-one (PubChem CID 6428352) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (1S,2S,7R)-2,6,6-trimethyltricyclo[5.3.1.01,5]undecan-8-one.

Molecular Properties

Compound Name(1S,2S,7R)-2,6,6-trimethyltricyclo[5.3.1.01,5]undecan-8-one
PubChem CID6428352
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(1S,2S,7R)-2,6,6-trimethyltricyclo[5.3.1.01,5]undecan-8-one
SMILESC[C@H]1CCC2C(C)(C)[C@H]3C[C@]21CCC3=O
InChIInChI=1S/C14H22O/c1-9-4-5-12-13(2,3)10-8-14(9,12)7-6-11(10)15/h9-10,12H,4-8H2,1-3H3/t9-,10-,12?,14-/m0/s1
InChIKeyLHRXTEZLJOREFX-JCQLROARSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7R)-2,6,6-trimethyltricyclo[5.3.1.01,5]undecan-8-one?
The IUPAC name of (1S,2S,7R)-2,6,6-trimethyltricyclo[5.3.1.01,5]undecan-8-one (CID 6428352) is (1S,2S,7R)-2,6,6-trimethyltricyclo[5.3.1.01,5]undecan-8-one.
What is the SMILES notation for (1S,2S,7R)-2,6,6-trimethyltricyclo[5.3.1.01,5]undecan-8-one?
The canonical SMILES for (1S,2S,7R)-2,6,6-trimethyltricyclo[5.3.1.01,5]undecan-8-one is C[C@H]1CCC2C(C)(C)[C@H]3C[C@]21CCC3=O.
What is the InChIKey of (1S,2S,7R)-2,6,6-trimethyltricyclo[5.3.1.01,5]undecan-8-one?
The InChIKey is LHRXTEZLJOREFX-JCQLROARSA-N. The full InChI is InChI=1S/C14H22O/c1-9-4-5-12-13(2,3)10-8-14(9,12)7-6-11(10)15/h9-10,12H,4-8H2,1-3H3/t9-,10-,12?,14-/m0/s1.
What are the key properties of (1S,2S,7R)-2,6,6-trimethyltricyclo[5.3.1.01,5]undecan-8-one?
(1S,2S,7R)-2,6,6-trimethyltricyclo[5.3.1.01,5]undecan-8-one has a molecular weight of 206.33 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7R)-2,6,6-trimethyltricyclo[5.3.1.01,5]undecan-8-one is sourced from PubChem (CID 6428352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).