(1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2-tetradeuteriopropoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

C23H26ClFO7 — CID 158700762

IUPAC(1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2-tetradeuteriopropoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILES[2H]C([2H])(C)C([2H])([2H])Oc1ccc(Cc2cc([C@@]34OC[C@@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1F
InChIInChI=1S/C23H26ClFO7/c1-2-7-30-18-6-3-13(9-17(18)25)8-14-10-15(4-5-16(14)24)23-21(29)19(27)20(28)22(11-26,32-23)12-31-23/h3-6,9-10,19-21,26-29H,2,7-8,11-12H2,1H3/t19-,20-,21+,22+,23+/m0/s1/i2D2,7D2
InChIKeyRSVBEQMAFHOXGQ-ZZBWPQGGSA-N
MW472.93 g/mol
LogP1.89
Rot. Bonds7

About (1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2-tetradeuteriopropoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

(1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2-tetradeuteriopropoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (PubChem CID 158700762) has the molecular formula C23H26ClFO7 and a molecular weight of 472.93 g/mol. Its IUPAC name is (1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2-tetradeuteriopropoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.

Molecular Properties

Compound Name(1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2-tetradeuteriopropoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
PubChem CID158700762
Molecular FormulaC23H26ClFO7
Molecular Weight472.93 g/mol
Exact Mass472.16
IUPAC Name(1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2-tetradeuteriopropoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILES[2H]C([2H])(C)C([2H])([2H])Oc1ccc(Cc2cc([C@@]34OC[C@@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1F
InChIInChI=1S/C23H26ClFO7/c1-2-7-30-18-6-3-13(9-17(18)25)8-14-10-15(4-5-16(14)24)23-21(29)19(27)20(28)22(11-26,32-23)12-31-23/h3-6,9-10,19-21,26-29H,2,7-8,11-12H2,1H3/t19-,20-,21+,22+,23+/m0/s1/i2D2,7D2
InChIKeyRSVBEQMAFHOXGQ-ZZBWPQGGSA-N
XLogP1.89
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2-tetradeuteriopropoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2-tetradeuteriopropoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The IUPAC name of (1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2-tetradeuteriopropoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (CID 158700762) is (1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2-tetradeuteriopropoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.
What is the SMILES notation for (1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2-tetradeuteriopropoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The canonical SMILES for (1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2-tetradeuteriopropoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is [2H]C([2H])(C)C([2H])([2H])Oc1ccc(Cc2cc([C@@]34OC[C@@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1F.
What is the InChIKey of (1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2-tetradeuteriopropoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The InChIKey is RSVBEQMAFHOXGQ-ZZBWPQGGSA-N. The full InChI is InChI=1S/C23H26ClFO7/c1-2-7-30-18-6-3-13(9-17(18)25)8-14-10-15(4-5-16(14)24)23-21(29)19(27)20(28)22(11-26,32-23)12-31-23/h3-6,9-10,19-21,26-29H,2,7-8,11-12H2,1H3/t19-,20-,21+,22+,23+/m0/s1/i2D2,7D2.
What are the key properties of (1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2-tetradeuteriopropoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
(1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2-tetradeuteriopropoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol has a molecular weight of 472.93 g/mol, XLogP of 1.89, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2-tetradeuteriopropoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is sourced from PubChem (CID 158700762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).