(1S,8S,9S)-3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-ol

C12H8F4O — CID 23264797

IUPAC(1S,8S,9S)-3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-ol
SMILESO[C@H]1C=C[C@@H]2C[C@H]1c1c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C12H8F4O/c13-9-7-4-1-2-6(17)5(3-4)8(7)10(14)12(16)11(9)15/h1-2,4-6,17H,3H2/t4-,5-,6+/m1/s1
InChIKeyWUGITHHHAHGXHJ-PBXRRBTRSA-N
MW244.19 g/mol
LogP2.74
Rot. Bonds

About (1S,8S,9S)-3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-ol

(1S,8S,9S)-3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-ol (PubChem CID 23264797) has the molecular formula C12H8F4O and a molecular weight of 244.19 g/mol. Its IUPAC name is (1S,8S,9S)-3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-ol.

Molecular Properties

Compound Name(1S,8S,9S)-3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-ol
PubChem CID23264797
Molecular FormulaC12H8F4O
Molecular Weight244.19 g/mol
Exact Mass244.05
IUPAC Name(1S,8S,9S)-3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-ol
SMILESO[C@H]1C=C[C@@H]2C[C@H]1c1c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C12H8F4O/c13-9-7-4-1-2-6(17)5(3-4)8(7)10(14)12(16)11(9)15/h1-2,4-6,17H,3H2/t4-,5-,6+/m1/s1
InChIKeyWUGITHHHAHGXHJ-PBXRRBTRSA-N
XLogP2.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.19
LogP ≤ 52.74
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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Related Compounds

(1S,5R,8S,12R)-3,10-dimethoxypentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaene
CID 14971118
cyclobut-3-ene-1,2-diol
CID 12513563
4,5,6,7-tetrafluoro-2,3-dihydro-1H-inden-1-ol
CID 130114805
1-cyclohexa-2,4-dien-1-yl-2,3,4,5,6-pentafluorobenzene
CID 101147961
(1R,9R,10S)-3,4,5,6-tetrafluorotricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-ol
CID 23264814
3,4,5,6-tetrafluoro-11-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol
CID 4225235
(1R,8S,9S)-3,4,5,6-tetrafluoro-11-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol
CID 11885839
(1R,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-3,10-diol
CID 58218990
(1S,7R)-4-naphthalen-2-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90761301
4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90918591
trans-(1R,2R)-cyclopropane-1,2-diol
CID 59075452
4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 123527659

Frequently Asked Questions

What is the IUPAC name of (1S,8S,9S)-3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-ol?
The IUPAC name of (1S,8S,9S)-3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-ol (CID 23264797) is (1S,8S,9S)-3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-ol.
What is the SMILES notation for (1S,8S,9S)-3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-ol?
The canonical SMILES for (1S,8S,9S)-3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-ol is O[C@H]1C=C[C@@H]2C[C@H]1c1c(F)c(F)c(F)c(F)c12.
What is the InChIKey of (1S,8S,9S)-3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-ol?
The InChIKey is WUGITHHHAHGXHJ-PBXRRBTRSA-N. The full InChI is InChI=1S/C12H8F4O/c13-9-7-4-1-2-6(17)5(3-4)8(7)10(14)12(16)11(9)15/h1-2,4-6,17H,3H2/t4-,5-,6+/m1/s1.
What are the key properties of (1S,8S,9S)-3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-ol?
(1S,8S,9S)-3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-ol has a molecular weight of 244.19 g/mol, XLogP of 2.74, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9S)-3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-ol is sourced from PubChem (CID 23264797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).