(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S)-pyrrolidine-2-carboxylic acid;hydrate

C27H35ClFNO10 — CID 175063466

About (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S)-pyrrolidine-2-carboxylic acid;hydrate

(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S)-pyrrolidine-2-carboxylic acid;hydrate (PubChem CID 175063466) has the molecular formula C27H35ClFNO10 and a molecular weight of 588.03 g/mol. Its IUPAC name is (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S)-pyrrolidine-2-carboxylic acid;hydrate.

Molecular Properties

• Compound Name: (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S)-pyrrolidine-2-carboxylic acid;hydrate
• PubChem CID: 175063466
• Molecular Formula: C27H35ClFNO10
• Molecular Weight: 588.03 g/mol
• Exact Mass: 587.19
• IUPAC Name: (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S)-pyrrolidine-2-carboxylic acid;hydrate
• SMILES: CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1F.O.O=C(O)[C@@H]1CCCN1
• InChI: InChI=1S/C22H24ClFO7.C5H9NO2.H2O/c1-2-29-17-6-3-12(8-16(17)24)7-13-9-14(4-5-15(13)23)22-20(28)18(26)19(27)21(10-25,31-22)11-30-22;7-5(8)4-2-1-3-6-4;/h3-6,8-9,18-20,25-28H,2,7,10-11H2,1H3;4,6H,1-3H2,(H,7,8);1H2/t18-,19-,20+,21-,22-;4-;/m00./s1
• InChIKey: SZFXQCDORCFKQX-SVZGUTBJSA-N
• XLogP: 0.49
• TPSA: 189.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.03
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S)-pyrrolidine-2-carboxylic acid;hydrate?

The IUPAC name of (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S)-pyrrolidine-2-carboxylic acid;hydrate (CID 175063466) is (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S)-pyrrolidine-2-carboxylic acid;hydrate.

What is the SMILES notation for (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S)-pyrrolidine-2-carboxylic acid;hydrate?

The canonical SMILES for (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S)-pyrrolidine-2-carboxylic acid;hydrate is CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1F.O.O=C(O)[C@@H]1CCCN1.

What is the InChIKey of (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S)-pyrrolidine-2-carboxylic acid;hydrate?

The InChIKey is SZFXQCDORCFKQX-SVZGUTBJSA-N. The full InChI is InChI=1S/C22H24ClFO7.C5H9NO2.H2O/c1-2-29-17-6-3-12(8-16(17)24)7-13-9-14(4-5-15(13)23)22-20(28)18(26)19(27)21(10-25,31-22)11-30-22;7-5(8)4-2-1-3-6-4;/h3-6,8-9,18-20,25-28H,2,7,10-11H2,1H3;4,6H,1-3H2,(H,7,8);1H2/t18-,19-,20+,21-,22-;4-;/m00./s1.

What are the key properties of (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S)-pyrrolidine-2-carboxylic acid;hydrate?

(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S)-pyrrolidine-2-carboxylic acid;hydrate has a molecular weight of 588.03 g/mol, XLogP of 0.49, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S)-pyrrolidine-2-carboxylic acid;hydrate is sourced from PubChem (CID 175063466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).