(2S,3S,4S)-3,5,5,6,6-pentafluoro-10-(3-fluoro-5-isocyanophenoxy)tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-2,4-diol

C18H9F6NO3 — CID 164793018

IUPAC(2S,3S,4S)-3,5,5,6,6-pentafluoro-10-(3-fluoro-5-isocyanophenoxy)tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-2,4-diol
SMILES[C-]#[N+]c1cc(F)cc(Oc2ccc3c4c2[C@H](O)[C@H](F)[C@]4(O)C(F)(F)C3(F)F)c1
InChIInChI=1S/C18H9F6NO3/c1-25-8-4-7(19)5-9(6-8)28-11-3-2-10-13-12(11)14(26)15(20)16(13,27)18(23,24)17(10,21)22/h2-6,14-15,26-27H/t14-,15-,16-/m0/s1
InChIKeyRVMYPXHWUKJGGU-JYJNAYRXSA-N
MW401.26 g/mol
LogP4.48
Rot. Bonds2

About (2S,3S,4S)-3,5,5,6,6-pentafluoro-10-(3-fluoro-5-isocyanophenoxy)tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-2,4-diol

(2S,3S,4S)-3,5,5,6,6-pentafluoro-10-(3-fluoro-5-isocyanophenoxy)tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-2,4-diol (PubChem CID 164793018) has the molecular formula C18H9F6NO3 and a molecular weight of 401.26 g/mol. Its IUPAC name is (2S,3S,4S)-3,5,5,6,6-pentafluoro-10-(3-fluoro-5-isocyanophenoxy)tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-2,4-diol.

Molecular Properties

Compound Name(2S,3S,4S)-3,5,5,6,6-pentafluoro-10-(3-fluoro-5-isocyanophenoxy)tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-2,4-diol
PubChem CID164793018
Molecular FormulaC18H9F6NO3
Molecular Weight401.26 g/mol
Exact Mass401.05
IUPAC Name(2S,3S,4S)-3,5,5,6,6-pentafluoro-10-(3-fluoro-5-isocyanophenoxy)tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-2,4-diol
SMILES[C-]#[N+]c1cc(F)cc(Oc2ccc3c4c2[C@H](O)[C@H](F)[C@]4(O)C(F)(F)C3(F)F)c1
InChIInChI=1S/C18H9F6NO3/c1-25-8-4-7(19)5-9(6-8)28-11-3-2-10-13-12(11)14(26)15(20)16(13,27)18(23,24)17(10,21)22/h2-6,14-15,26-27H/t14-,15-,16-/m0/s1
InChIKeyRVMYPXHWUKJGGU-JYJNAYRXSA-N
XLogP4.48
TPSA54.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (2S,3S,4S)-3,5,5,6,6-pentafluoro-10-(3-fluoro-5-isocyanophenoxy)tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-2,4-diol with MolForge

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Related Compounds

(4S,5S,6S)-2,2,3,3,5,6-hexafluoro-8-(3-fluoro-5-isocyanophenoxy)tricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-4-ol
CID 158335506
1,1,2,2,4,4-hexafluoro-6-(3-fluoro-5-isocyanophenoxy)-3,5-dihydroacenaphthylene-3a,5-diol
CID 164935907
(3aS)-1,1,2,2,4,4,5-heptafluoro-6-(3-fluoro-5-isocyanophenoxy)-3,5-dihydroacenaphthylen-3a-ol;(3aS,5S)-1,1,2,2,4,4,5-heptafluoro-6-(3-fluoro-5-isocyanophenoxy)-3,5-dihydroacenaphthylen-3a-ol;(3aR,5S)-1,1,2,2,4,4,5-heptafluoro-6-(3-fluoro-5-isocyanophenoxy)-3,5-dihydroacenaphthylen-3a-ol;(3aR,5R)-1,1,2,2,4,4,5-heptafluoro-6-(3-fluoro-5-isocyanophenoxy)-3,5-dihydroacenaphthylen-3a-ol
CID 167626837
4-amino-5,5,6,6-tetrafluoro-10-(3-fluoro-5-isocyanophenoxy)tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-ol
CID 155641094
2-chloro-7-(difluoromethyl)-2,3,3-trifluoro-6-(3-fluoro-5-isocyanophenoxy)-1H-inden-1-ol
CID 162493420
1,1,2,2-tetrafluoro-6-(3-fluoro-5-isocyanophenoxy)-4,5-dihydro-3H-acenaphthylen-3a-ol
CID 164935906
3-fluoro-5-[(2,2,3,3-tetrafluoro-4-hydroxy-6-methoxy-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile
CID 166802950
7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2,3-trifluoro-1,3-dihydroinden-1-ol
CID 162518141
5,5-difluoro-3-(3-fluoro-5-isocyanophenoxy)-1-methyl-4,6-dihydrocyclopenta[c]thiophen-6-ol;sulfur dioxide
CID 159288935
3-fluoro-5-[(2,2,3,3,5,5-hexafluoro-4-hydroxy-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile
CID 166703968
(7S)-6,6-difluoro-4-(3-fluoro-5-isocyanophenoxy)-7-methyl-1-(trifluoromethyl)-5,7-dihydrocyclopenta[c]pyridine
CID 160684625
6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3,3-tetrafluoro-1H-inden-1-ol
CID 146523507

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3,5,5,6,6-pentafluoro-10-(3-fluoro-5-isocyanophenoxy)tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-2,4-diol?
The IUPAC name of (2S,3S,4S)-3,5,5,6,6-pentafluoro-10-(3-fluoro-5-isocyanophenoxy)tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-2,4-diol (CID 164793018) is (2S,3S,4S)-3,5,5,6,6-pentafluoro-10-(3-fluoro-5-isocyanophenoxy)tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-2,4-diol.
What is the SMILES notation for (2S,3S,4S)-3,5,5,6,6-pentafluoro-10-(3-fluoro-5-isocyanophenoxy)tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-2,4-diol?
The canonical SMILES for (2S,3S,4S)-3,5,5,6,6-pentafluoro-10-(3-fluoro-5-isocyanophenoxy)tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-2,4-diol is [C-]#[N+]c1cc(F)cc(Oc2ccc3c4c2[C@H](O)[C@H](F)[C@]4(O)C(F)(F)C3(F)F)c1.
What is the InChIKey of (2S,3S,4S)-3,5,5,6,6-pentafluoro-10-(3-fluoro-5-isocyanophenoxy)tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-2,4-diol?
The InChIKey is RVMYPXHWUKJGGU-JYJNAYRXSA-N. The full InChI is InChI=1S/C18H9F6NO3/c1-25-8-4-7(19)5-9(6-8)28-11-3-2-10-13-12(11)14(26)15(20)16(13,27)18(23,24)17(10,21)22/h2-6,14-15,26-27H/t14-,15-,16-/m0/s1.
What are the key properties of (2S,3S,4S)-3,5,5,6,6-pentafluoro-10-(3-fluoro-5-isocyanophenoxy)tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-2,4-diol?
(2S,3S,4S)-3,5,5,6,6-pentafluoro-10-(3-fluoro-5-isocyanophenoxy)tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-2,4-diol has a molecular weight of 401.26 g/mol, XLogP of 4.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3,5,5,6,6-pentafluoro-10-(3-fluoro-5-isocyanophenoxy)tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-2,4-diol is sourced from PubChem (CID 164793018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).