(1S,2S,3S,5R,6R,7R,8R,9S,10R)-11,11-difluoro-8-phenylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol

C17H16F2O — CID 11973037

IUPAC(1S,2S,3S,5R,6R,7R,8R,9S,10R)-11,11-difluoro-8-phenylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol
SMILESO[C@@]1(c2ccccc2)[C@@H]2[C@@H]3[C@H]4C[C@H]5[C@@H]3[C@@H]2C(F)(F)[C@H]5[C@H]41
InChIInChI=1S/C17H16F2O/c18-17(19)13-9-6-8-10-11(9)15(17)14(10)16(20,12(8)13)7-4-2-1-3-5-7/h1-5,8-15,20H,6H2/t8-,9+,10-,11+,12+,13-,14-,15+,16-/m1/s1
InChIKeyYEEPAVCGRNCSTQ-RDVZOTNNSA-N
MW274.31 g/mol
LogP2.90
Rot. Bonds1

About (1S,2S,3S,5R,6R,7R,8R,9S,10R)-11,11-difluoro-8-phenylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol

(1S,2S,3S,5R,6R,7R,8R,9S,10R)-11,11-difluoro-8-phenylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol (PubChem CID 11973037) has the molecular formula C17H16F2O and a molecular weight of 274.31 g/mol. Its IUPAC name is (1S,2S,3S,5R,6R,7R,8R,9S,10R)-11,11-difluoro-8-phenylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol.

Molecular Properties

Compound Name(1S,2S,3S,5R,6R,7R,8R,9S,10R)-11,11-difluoro-8-phenylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol
PubChem CID11973037
Molecular FormulaC17H16F2O
Molecular Weight274.31 g/mol
Exact Mass274.12
IUPAC Name(1S,2S,3S,5R,6R,7R,8R,9S,10R)-11,11-difluoro-8-phenylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol
SMILESO[C@@]1(c2ccccc2)[C@@H]2[C@@H]3[C@H]4C[C@H]5[C@@H]3[C@@H]2C(F)(F)[C@H]5[C@H]41
InChIInChI=1S/C17H16F2O/c18-17(19)13-9-6-8-10-11(9)15(17)14(10)16(20,12(8)13)7-4-2-1-3-5-7/h1-5,8-15,20H,6H2/t8-,9+,10-,11+,12+,13-,14-,15+,16-/m1/s1
InChIKeyYEEPAVCGRNCSTQ-RDVZOTNNSA-N
XLogP2.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S,2S,3S,5R,6R,7R,8R,9S,10R)-11,11-difluoro-8-phenylpentacyclo[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,2S,3S,5R,6R,7R,8R,9S,10R)-11,11-difluoro-8-phenylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol?
The IUPAC name of (1S,2S,3S,5R,6R,7R,8R,9S,10R)-11,11-difluoro-8-phenylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol (CID 11973037) is (1S,2S,3S,5R,6R,7R,8R,9S,10R)-11,11-difluoro-8-phenylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol.
What is the SMILES notation for (1S,2S,3S,5R,6R,7R,8R,9S,10R)-11,11-difluoro-8-phenylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol?
The canonical SMILES for (1S,2S,3S,5R,6R,7R,8R,9S,10R)-11,11-difluoro-8-phenylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol is O[C@@]1(c2ccccc2)[C@@H]2[C@@H]3[C@H]4C[C@H]5[C@@H]3[C@@H]2C(F)(F)[C@H]5[C@H]41.
What is the InChIKey of (1S,2S,3S,5R,6R,7R,8R,9S,10R)-11,11-difluoro-8-phenylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol?
The InChIKey is YEEPAVCGRNCSTQ-RDVZOTNNSA-N. The full InChI is InChI=1S/C17H16F2O/c18-17(19)13-9-6-8-10-11(9)15(17)14(10)16(20,12(8)13)7-4-2-1-3-5-7/h1-5,8-15,20H,6H2/t8-,9+,10-,11+,12+,13-,14-,15+,16-/m1/s1.
What are the key properties of (1S,2S,3S,5R,6R,7R,8R,9S,10R)-11,11-difluoro-8-phenylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol?
(1S,2S,3S,5R,6R,7R,8R,9S,10R)-11,11-difluoro-8-phenylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol has a molecular weight of 274.31 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5R,6R,7R,8R,9S,10R)-11,11-difluoro-8-phenylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol is sourced from PubChem (CID 11973037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).