(2S,3aR,4S,9bS)-4-(4-hydroxyphenyl)-2-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

C19H17F3O3 — CID 11473557

IUPAC(2S,3aR,4S,9bS)-4-(4-hydroxyphenyl)-2-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
SMILESOc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3C[C@H](C(F)(F)F)C[C@H]32)cc1
InChIInChI=1S/C19H17F3O3/c20-19(21,22)11-7-14-15-9-13(24)5-6-17(15)25-18(16(14)8-11)10-1-3-12(23)4-2-10/h1-6,9,11,14,16,18,23-24H,7-8H2/t11-,14+,16+,18+/m0/s1
InChIKeyCLYUNXJFERDYMU-KHXXDLOKSA-N
MW350.34 g/mol
LogP4.90
Rot. Bonds1

About (2S,3aR,4S,9bS)-4-(4-hydroxyphenyl)-2-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

(2S,3aR,4S,9bS)-4-(4-hydroxyphenyl)-2-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol (PubChem CID 11473557) has the molecular formula C19H17F3O3 and a molecular weight of 350.34 g/mol. Its IUPAC name is (2S,3aR,4S,9bS)-4-(4-hydroxyphenyl)-2-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol.

Molecular Properties

Compound Name(2S,3aR,4S,9bS)-4-(4-hydroxyphenyl)-2-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
PubChem CID11473557
Molecular FormulaC19H17F3O3
Molecular Weight350.34 g/mol
Exact Mass350.11
IUPAC Name(2S,3aR,4S,9bS)-4-(4-hydroxyphenyl)-2-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
SMILESOc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3C[C@H](C(F)(F)F)C[C@H]32)cc1
InChIInChI=1S/C19H17F3O3/c20-19(21,22)11-7-14-15-9-13(24)5-6-17(15)25-18(16(14)8-11)10-1-3-12(23)4-2-10/h1-6,9,11,14,16,18,23-24H,7-8H2/t11-,14+,16+,18+/m0/s1
InChIKeyCLYUNXJFERDYMU-KHXXDLOKSA-N
XLogP4.90
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,4S,9bS)-4-(4-hydroxyphenyl)-2-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol?
The IUPAC name of (2S,3aR,4S,9bS)-4-(4-hydroxyphenyl)-2-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol (CID 11473557) is (2S,3aR,4S,9bS)-4-(4-hydroxyphenyl)-2-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol.
What is the SMILES notation for (2S,3aR,4S,9bS)-4-(4-hydroxyphenyl)-2-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol?
The canonical SMILES for (2S,3aR,4S,9bS)-4-(4-hydroxyphenyl)-2-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol is Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3C[C@H](C(F)(F)F)C[C@H]32)cc1.
What is the InChIKey of (2S,3aR,4S,9bS)-4-(4-hydroxyphenyl)-2-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol?
The InChIKey is CLYUNXJFERDYMU-KHXXDLOKSA-N. The full InChI is InChI=1S/C19H17F3O3/c20-19(21,22)11-7-14-15-9-13(24)5-6-17(15)25-18(16(14)8-11)10-1-3-12(23)4-2-10/h1-6,9,11,14,16,18,23-24H,7-8H2/t11-,14+,16+,18+/m0/s1.
What are the key properties of (2S,3aR,4S,9bS)-4-(4-hydroxyphenyl)-2-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol?
(2S,3aR,4S,9bS)-4-(4-hydroxyphenyl)-2-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol has a molecular weight of 350.34 g/mol, XLogP of 4.90, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,4S,9bS)-4-(4-hydroxyphenyl)-2-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol is sourced from PubChem (CID 11473557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).