(1R,8S,9R)-3,4,5,6-tetrafluoro-9-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol

C13H10F4O — CID 12574917

IUPAC(1R,8S,9R)-3,4,5,6-tetrafluoro-9-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol
SMILESC[C@@]1(O)C[C@@H]2C=C[C@H]1c1c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C13H10F4O/c1-13(18)4-5-2-3-6(13)8-7(5)9(14)11(16)12(17)10(8)15/h2-3,5-6,18H,4H2,1H3/t5-,6-,13+/m0/s1
InChIKeyYEFSYSGSHXJEPN-NJLOMBEFSA-N
MW258.21 g/mol
LogP3.13
Rot. Bonds

About (1R,8S,9R)-3,4,5,6-tetrafluoro-9-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol

(1R,8S,9R)-3,4,5,6-tetrafluoro-9-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol (PubChem CID 12574917) has the molecular formula C13H10F4O and a molecular weight of 258.21 g/mol. Its IUPAC name is (1R,8S,9R)-3,4,5,6-tetrafluoro-9-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol.

Molecular Properties

Compound Name(1R,8S,9R)-3,4,5,6-tetrafluoro-9-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol
PubChem CID12574917
Molecular FormulaC13H10F4O
Molecular Weight258.21 g/mol
Exact Mass258.07
IUPAC Name(1R,8S,9R)-3,4,5,6-tetrafluoro-9-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol
SMILESC[C@@]1(O)C[C@@H]2C=C[C@H]1c1c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C13H10F4O/c1-13(18)4-5-2-3-6(13)8-7(5)9(14)11(16)12(17)10(8)15/h2-3,5-6,18H,4H2,1H3/t5-,6-,13+/m0/s1
InChIKeyYEFSYSGSHXJEPN-NJLOMBEFSA-N
XLogP3.13
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.21
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,9R)-3,4,5,6-tetrafluoro-9-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol?
The IUPAC name of (1R,8S,9R)-3,4,5,6-tetrafluoro-9-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol (CID 12574917) is (1R,8S,9R)-3,4,5,6-tetrafluoro-9-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol.
What is the SMILES notation for (1R,8S,9R)-3,4,5,6-tetrafluoro-9-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol?
The canonical SMILES for (1R,8S,9R)-3,4,5,6-tetrafluoro-9-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol is C[C@@]1(O)C[C@@H]2C=C[C@H]1c1c(F)c(F)c(F)c(F)c12.
What is the InChIKey of (1R,8S,9R)-3,4,5,6-tetrafluoro-9-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol?
The InChIKey is YEFSYSGSHXJEPN-NJLOMBEFSA-N. The full InChI is InChI=1S/C13H10F4O/c1-13(18)4-5-2-3-6(13)8-7(5)9(14)11(16)12(17)10(8)15/h2-3,5-6,18H,4H2,1H3/t5-,6-,13+/m0/s1.
What are the key properties of (1R,8S,9R)-3,4,5,6-tetrafluoro-9-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol?
(1R,8S,9R)-3,4,5,6-tetrafluoro-9-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol has a molecular weight of 258.21 g/mol, XLogP of 3.13, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9R)-3,4,5,6-tetrafluoro-9-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol is sourced from PubChem (CID 12574917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).