(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

C26H30FNO8 — CID 134883551

IUPAC(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
SMILESO[C@@H]1[C@H](N(F)[C@@H]2[C@@H]3OCC(O3)[C@@H](OCc3ccccc3)[C@@H]2O)[C@@H]2OCC(O2)[C@H]1OCc1ccccc1
InChIInChI=1S/C26H30FNO8/c27-28(19-21(29)23(17-13-33-25(19)35-17)31-11-15-7-3-1-4-8-15)20-22(30)24(18-14-34-26(20)36-18)32-12-16-9-5-2-6-10-16/h1-10,17-26,29-30H,11-14H2/t17?,18?,19-,20-,21+,22+,23+,24+,25+,26+/m0/s1
InChIKeyRTQIUEIQHFHKMB-LMYBWDTPSA-N
MW503.52 g/mol
LogP1.31
Rot. Bonds8

About (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

(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 (PubChem CID 134883551) has the molecular formula C26H30FNO8 and a molecular weight of 503.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134883551
Molecular FormulaC26H30FNO8
Molecular Weight503.52 g/mol
Exact Mass503.20
IUPAC Name(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
SMILESO[C@@H]1[C@H](N(F)[C@@H]2[C@@H]3OCC(O3)[C@@H](OCc3ccccc3)[C@@H]2O)[C@@H]2OCC(O2)[C@H]1OCc1ccccc1
InChIInChI=1S/C26H30FNO8/c27-28(19-21(29)23(17-13-33-25(19)35-17)31-11-15-7-3-1-4-8-15)20-22(30)24(18-14-34-26(20)36-18)32-12-16-9-5-2-6-10-16/h1-10,17-26,29-30H,11-14H2/t17?,18?,19-,20-,21+,22+,23+,24+,25+,26+/m0/s1
InChIKeyRTQIUEIQHFHKMB-LMYBWDTPSA-N
XLogP1.31
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,6R,7S)-2-(hydroxymethyl)-7-methoxy-4-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-1,4-oxazepan-6-ol
CID 21573885
(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]-[trifluoromethyl-(trifluoromethylamino)amino]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 134984918
(1R,2R,6S,7R,11R)-11-[(3aS,4S,6S,7R,7aS)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-7-ol
CID 11432157
6-Methoxy-7-morpholin-4-yl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 72757178
(6R,8aS)-6-methoxy-7-morpholin-4-yl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 134835555
(6S,8aS)-6-methoxy-7-morpholin-4-yl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 134838559
(1R,2R,6S,7R,11R)-11-[(4S,7R)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-7-ol
CID 134853736
(2S,6R,7S)-2-(hydroxymethyl)-7-methoxy-4-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-1,4-oxazepan-6-ol
CID 134864927
[(2S,6S)-6-methoxy-4-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]morpholin-2-yl]methanol
CID 134864928
(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
(2R,4aR,6R,8S,8aS)-7-[(2R)-2-methylpyrrolidin-1-yl]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 134926767

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@@H]1[C@H](N(F)[C@@H]2[C@@H]3OCC(O3)[C@@H](OCc3ccccc3)[C@@H]2O)[C@@H]2OCC(O2)[C@H]1OCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is RTQIUEIQHFHKMB-LMYBWDTPSA-N. The full InChI is InChI=1S/C26H30FNO8/c27-28(19-21(29)23(17-13-33-25(19)35-17)31-11-15-7-3-1-4-8-15)20-22(30)24(18-14-34-26(20)36-18)32-12-16-9-5-2-6-10-16/h1-10,17-26,29-30H,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-[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?
(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 has a molecular weight of 503.52 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134883551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).