(2S,3R,4S,5R)-4-[[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]-[trifluoromethyl-(trifluoromethylamino)amino]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol

C28H31F6N3O8 — CID 134984918

IUPAC(2S,3R,4S,5R)-4-[[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]-[trifluoromethyl-(trifluoromethylamino)amino]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESO[C@@H]1[C@H](N([C@@H]2[C@@H]3OCC(O3)[C@@H](OCc3ccccc3)[C@@H]2O)N(NC(F)(F)F)C(F)(F)F)[C@@H]2OCC(O2)[C@H]1OCc1ccccc1
InChIInChI=1S/C28H31F6N3O8/c29-27(30,31)35-37(28(32,33)34)36(19-21(38)23(17-13-42-25(19)44-17)40-11-15-7-3-1-4-8-15)20-22(39)24(18-14-43-26(20)45-18)41-12-16-9-5-2-6-10-16/h1-10,17-26,35,38-39H,11-14H2/t17?,18?,19-,20-,21+,22+,23+,24+,25+,26+/m0/s1
InChIKeyPTZCBGJRNCEIQA-LMYBWDTPSA-N
MW651.56 g/mol
LogP2.19
Rot. Bonds10

About (2S,3R,4S,5R)-4-[[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]-[trifluoromethyl-(trifluoromethylamino)amino]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol

(2S,3R,4S,5R)-4-[[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]-[trifluoromethyl-(trifluoromethylamino)amino]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 134984918) has the molecular formula C28H31F6N3O8 and a molecular weight of 651.56 g/mol. Its IUPAC name is (2S,3R,4S,5R)-4-[[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]-[trifluoromethyl-(trifluoromethylamino)amino]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-4-[[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]-[trifluoromethyl-(trifluoromethylamino)amino]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID134984918
Molecular FormulaC28H31F6N3O8
Molecular Weight651.56 g/mol
Exact Mass651.20
IUPAC Name(2S,3R,4S,5R)-4-[[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]-[trifluoromethyl-(trifluoromethylamino)amino]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESO[C@@H]1[C@H](N([C@@H]2[C@@H]3OCC(O3)[C@@H](OCc3ccccc3)[C@@H]2O)N(NC(F)(F)F)C(F)(F)F)[C@@H]2OCC(O2)[C@H]1OCc1ccccc1
InChIInChI=1S/C28H31F6N3O8/c29-27(30,31)35-37(28(32,33)34)36(19-21(38)23(17-13-42-25(19)44-17)40-11-15-7-3-1-4-8-15)20-22(39)24(18-14-43-26(20)45-18)41-12-16-9-5-2-6-10-16/h1-10,17-26,35,38-39H,11-14H2/t17?,18?,19-,20-,21+,22+,23+,24+,25+,26+/m0/s1
InChIKeyPTZCBGJRNCEIQA-LMYBWDTPSA-N
XLogP2.19
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.56
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,3R,4S,5R)-4-[[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]-[trifluoromethyl-(trifluoromethylamino)amino]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol with MolForge

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Related Compounds

(2S,3R,4S,5R)-4-[fluoro-[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 134883551
(2S,3R,4S,5R)-4-[[[fluoro(trifluoromethyl)amino]-(trifluoromethyl)amino]-[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 134984917
(2S,3R,4S,5R)-4-[[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 134883723
(1R,2S,4S)-4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane;(1R,2S,4S)-4-azido-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 160411966
(1R,2S,4S)-4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane;(1R,2S,4R)-4-azido-6,8-dioxabicyclo[3.2.1]octane-2,3-diol;methane
CID 160682098

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-4-[[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]-[trifluoromethyl-(trifluoromethylamino)amino]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (2S,3R,4S,5R)-4-[[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]-[trifluoromethyl-(trifluoromethylamino)amino]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 134984918) is (2S,3R,4S,5R)-4-[[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]-[trifluoromethyl-(trifluoromethylamino)amino]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (2S,3R,4S,5R)-4-[[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]-[trifluoromethyl-(trifluoromethylamino)amino]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (2S,3R,4S,5R)-4-[[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]-[trifluoromethyl-(trifluoromethylamino)amino]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol is O[C@@H]1[C@H](N([C@@H]2[C@@H]3OCC(O3)[C@@H](OCc3ccccc3)[C@@H]2O)N(NC(F)(F)F)C(F)(F)F)[C@@H]2OCC(O2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4S,5R)-4-[[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]-[trifluoromethyl-(trifluoromethylamino)amino]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is PTZCBGJRNCEIQA-LMYBWDTPSA-N. The full InChI is InChI=1S/C28H31F6N3O8/c29-27(30,31)35-37(28(32,33)34)36(19-21(38)23(17-13-42-25(19)44-17)40-11-15-7-3-1-4-8-15)20-22(39)24(18-14-43-26(20)45-18)41-12-16-9-5-2-6-10-16/h1-10,17-26,35,38-39H,11-14H2/t17?,18?,19-,20-,21+,22+,23+,24+,25+,26+/m0/s1.
What are the key properties of (2S,3R,4S,5R)-4-[[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]-[trifluoromethyl-(trifluoromethylamino)amino]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(2S,3R,4S,5R)-4-[[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]-[trifluoromethyl-(trifluoromethylamino)amino]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 651.56 g/mol, XLogP of 2.19, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-4-[[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]-[trifluoromethyl-(trifluoromethylamino)amino]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 134984918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).