(1S,2R,3R,5R,6R,7S,8R,9R,10R)-8-(trifluoromethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol

C12H13F3O — CID 139059581

IUPAC(1S,2R,3R,5R,6R,7S,8R,9R,10R)-8-(trifluoromethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol
SMILESO[C@]1(C(F)(F)F)[C@@H]2[C@@H]3C[C@H]4[C@H]5[C@@H]3C[C@@H]2[C@H]5[C@H]41
InChIInChI=1S/C12H13F3O/c13-12(14,15)11(16)9-4-2-5-7-3(4)1-6(9)8(7)10(5)11/h3-10,16H,1-2H2/t3-,4-,5+,6-,7-,8-,9-,10+,11-/m1/s1
InChIKeyPNGADBIMSNAMIA-KNMKYOMKSA-N
MW230.23 g/mol
LogP2.06
Rot. Bonds

About (1S,2R,3R,5R,6R,7S,8R,9R,10R)-8-(trifluoromethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol

(1S,2R,3R,5R,6R,7S,8R,9R,10R)-8-(trifluoromethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol (PubChem CID 139059581) has the molecular formula C12H13F3O and a molecular weight of 230.23 g/mol. Its IUPAC name is (1S,2R,3R,5R,6R,7S,8R,9R,10R)-8-(trifluoromethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol.

Molecular Properties

Compound Name(1S,2R,3R,5R,6R,7S,8R,9R,10R)-8-(trifluoromethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol
PubChem CID139059581
Molecular FormulaC12H13F3O
Molecular Weight230.23 g/mol
Exact Mass230.09
IUPAC Name(1S,2R,3R,5R,6R,7S,8R,9R,10R)-8-(trifluoromethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol
SMILESO[C@]1(C(F)(F)F)[C@@H]2[C@@H]3C[C@H]4[C@H]5[C@@H]3C[C@@H]2[C@H]5[C@H]41
InChIInChI=1S/C12H13F3O/c13-12(14,15)11(16)9-4-2-5-7-3(4)1-6(9)8(7)10(5)11/h3-10,16H,1-2H2/t3-,4-,5+,6-,7-,8-,9-,10+,11-/m1/s1
InChIKeyPNGADBIMSNAMIA-KNMKYOMKSA-N
XLogP2.06
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S,2R,3R,5R,6R,7S,8R,9R,10R)-8-(trifluoromethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R,6R,7S,8R,9R,10R)-8-(trifluoromethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol?
The IUPAC name of (1S,2R,3R,5R,6R,7S,8R,9R,10R)-8-(trifluoromethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol (CID 139059581) is (1S,2R,3R,5R,6R,7S,8R,9R,10R)-8-(trifluoromethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol.
What is the SMILES notation for (1S,2R,3R,5R,6R,7S,8R,9R,10R)-8-(trifluoromethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol?
The canonical SMILES for (1S,2R,3R,5R,6R,7S,8R,9R,10R)-8-(trifluoromethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol is O[C@]1(C(F)(F)F)[C@@H]2[C@@H]3C[C@H]4[C@H]5[C@@H]3C[C@@H]2[C@H]5[C@H]41.
What is the InChIKey of (1S,2R,3R,5R,6R,7S,8R,9R,10R)-8-(trifluoromethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol?
The InChIKey is PNGADBIMSNAMIA-KNMKYOMKSA-N. The full InChI is InChI=1S/C12H13F3O/c13-12(14,15)11(16)9-4-2-5-7-3(4)1-6(9)8(7)10(5)11/h3-10,16H,1-2H2/t3-,4-,5+,6-,7-,8-,9-,10+,11-/m1/s1.
What are the key properties of (1S,2R,3R,5R,6R,7S,8R,9R,10R)-8-(trifluoromethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol?
(1S,2R,3R,5R,6R,7S,8R,9R,10R)-8-(trifluoromethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol has a molecular weight of 230.23 g/mol, XLogP of 2.06, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R,6R,7S,8R,9R,10R)-8-(trifluoromethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol is sourced from PubChem (CID 139059581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).