(2S,3R,4S,4aR,6S,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(4-fluorophenyl)methoxy]-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol

C31H29F7O5 — CID 166627506

IUPAC(2S,3R,4S,4aR,6S,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(4-fluorophenyl)methoxy]-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol
SMILESC[C@@H](O[C@H]1O[C@@H]2CC[C@@H](c3ccccc3)O[C@@H]2[C@H](O)C1OCc1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H29F7O5/c1-17(20-13-21(30(33,34)35)15-22(14-20)31(36,37)38)41-29-28(40-16-18-7-9-23(32)10-8-18)26(39)27-25(43-29)12-11-24(42-27)19-5-3-2-4-6-19/h2-10,13-15,17,24-29,39H,11-12,16H2,1H3/t17-,24+,25-,26+,27+,28?,29+/m1/s1
InChIKeyGDEVLXJNDKIZKC-QWQNXITGSA-N
MW614.55 g/mol
LogP7.53
Rot. Bonds7

About (2S,3R,4S,4aR,6S,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(4-fluorophenyl)methoxy]-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol

(2S,3R,4S,4aR,6S,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(4-fluorophenyl)methoxy]-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol (PubChem CID 166627506) has the molecular formula C31H29F7O5 and a molecular weight of 614.55 g/mol. Its IUPAC name is (2S,3R,4S,4aR,6S,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(4-fluorophenyl)methoxy]-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol.

Molecular Properties

Compound Name(2S,3R,4S,4aR,6S,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(4-fluorophenyl)methoxy]-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol
PubChem CID166627506
Molecular FormulaC31H29F7O5
Molecular Weight614.55 g/mol
Exact Mass614.19
IUPAC Name(2S,3R,4S,4aR,6S,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(4-fluorophenyl)methoxy]-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol
SMILESC[C@@H](O[C@H]1O[C@@H]2CC[C@@H](c3ccccc3)O[C@@H]2[C@H](O)C1OCc1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H29F7O5/c1-17(20-13-21(30(33,34)35)15-22(14-20)31(36,37)38)41-29-28(40-16-18-7-9-23(32)10-8-18)26(39)27-25(43-29)12-11-24(42-27)19-5-3-2-4-6-19/h2-10,13-15,17,24-29,39H,11-12,16H2,1H3/t17-,24+,25-,26+,27+,28?,29+/m1/s1
InChIKeyGDEVLXJNDKIZKC-QWQNXITGSA-N
XLogP7.53
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.55
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4S,4aR,6S,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(4-fluorophenyl)methoxy]-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,4aR,6S,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(4-fluorophenyl)methoxy]-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol?
The IUPAC name of (2S,3R,4S,4aR,6S,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(4-fluorophenyl)methoxy]-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol (CID 166627506) is (2S,3R,4S,4aR,6S,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(4-fluorophenyl)methoxy]-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol.
What is the SMILES notation for (2S,3R,4S,4aR,6S,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(4-fluorophenyl)methoxy]-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol?
The canonical SMILES for (2S,3R,4S,4aR,6S,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(4-fluorophenyl)methoxy]-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol is C[C@@H](O[C@H]1O[C@@H]2CC[C@@H](c3ccccc3)O[C@@H]2[C@H](O)C1OCc1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S,3R,4S,4aR,6S,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(4-fluorophenyl)methoxy]-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol?
The InChIKey is GDEVLXJNDKIZKC-QWQNXITGSA-N. The full InChI is InChI=1S/C31H29F7O5/c1-17(20-13-21(30(33,34)35)15-22(14-20)31(36,37)38)41-29-28(40-16-18-7-9-23(32)10-8-18)26(39)27-25(43-29)12-11-24(42-27)19-5-3-2-4-6-19/h2-10,13-15,17,24-29,39H,11-12,16H2,1H3/t17-,24+,25-,26+,27+,28?,29+/m1/s1.
What are the key properties of (2S,3R,4S,4aR,6S,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(4-fluorophenyl)methoxy]-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol?
(2S,3R,4S,4aR,6S,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(4-fluorophenyl)methoxy]-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol has a molecular weight of 614.55 g/mol, XLogP of 7.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,4aR,6S,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(4-fluorophenyl)methoxy]-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol is sourced from PubChem (CID 166627506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).