(1R,8S,9R)-9-methyltricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-ol

C13H16O — CID 124808146

IUPAC(1R,8S,9R)-9-methyltricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-ol
SMILESC[C@@]1(O)C[C@H]2CC[C@H]1c1ccccc12
InChIInChI=1S/C13H16O/c1-13(14)8-9-6-7-12(13)11-5-3-2-4-10(9)11/h2-5,9,12,14H,6-8H2,1H3/t9-,12+,13-/m1/s1
InChIKeyKMLSZFNJMNQIJO-JIMOISOXSA-N
MW188.27 g/mol
LogP2.80
Rot. Bonds

About (1R,8S,9R)-9-methyltricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-ol

(1R,8S,9R)-9-methyltricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-ol (PubChem CID 124808146) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is (1R,8S,9R)-9-methyltricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-ol.

Molecular Properties

Compound Name(1R,8S,9R)-9-methyltricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-ol
PubChem CID124808146
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name(1R,8S,9R)-9-methyltricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-ol
SMILESC[C@@]1(O)C[C@H]2CC[C@H]1c1ccccc12
InChIInChI=1S/C13H16O/c1-13(14)8-9-6-7-12(13)11-5-3-2-4-10(9)11/h2-5,9,12,14H,6-8H2,1H3/t9-,12+,13-/m1/s1
InChIKeyKMLSZFNJMNQIJO-JIMOISOXSA-N
XLogP2.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,9R)-9-methyltricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-ol?
The IUPAC name of (1R,8S,9R)-9-methyltricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-ol (CID 124808146) is (1R,8S,9R)-9-methyltricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-ol.
What is the SMILES notation for (1R,8S,9R)-9-methyltricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-ol?
The canonical SMILES for (1R,8S,9R)-9-methyltricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-ol is C[C@@]1(O)C[C@H]2CC[C@H]1c1ccccc12.
What is the InChIKey of (1R,8S,9R)-9-methyltricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-ol?
The InChIKey is KMLSZFNJMNQIJO-JIMOISOXSA-N. The full InChI is InChI=1S/C13H16O/c1-13(14)8-9-6-7-12(13)11-5-3-2-4-10(9)11/h2-5,9,12,14H,6-8H2,1H3/t9-,12+,13-/m1/s1.
What are the key properties of (1R,8S,9R)-9-methyltricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-ol?
(1R,8S,9R)-9-methyltricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-ol has a molecular weight of 188.27 g/mol, XLogP of 2.80, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9R)-9-methyltricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-ol is sourced from PubChem (CID 124808146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).