(1S,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol

C23H26ClFO6 — CID 86279668

IUPAC(1S,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol
SMILESCCOc1ccc(Cc2cc([C@]34C[C@](CO)(CO3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1F
InChIInChI=1S/C23H26ClFO6/c1-2-30-18-6-3-13(8-17(18)25)7-14-9-15(4-5-16(14)24)23-10-22(11-26,12-31-23)20(28)19(27)21(23)29/h3-6,8-9,19-21,26-29H,2,7,10-12H2,1H3/t19-,20-,21+,22-,23-/m0/s1
InChIKeyIDZLFFUDISCKAP-HPAIXVDQSA-N
MW452.91 g/mol
LogP2.16
Rot. Bonds6

About (1S,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol

(1S,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol (PubChem CID 86279668) has the molecular formula C23H26ClFO6 and a molecular weight of 452.91 g/mol. Its IUPAC name is (1S,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol.

Molecular Properties

Compound Name(1S,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol
PubChem CID86279668
Molecular FormulaC23H26ClFO6
Molecular Weight452.91 g/mol
Exact Mass452.14
IUPAC Name(1S,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol
SMILESCCOc1ccc(Cc2cc([C@]34C[C@](CO)(CO3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1F
InChIInChI=1S/C23H26ClFO6/c1-2-30-18-6-3-13(8-17(18)25)7-14-9-15(4-5-16(14)24)23-10-22(11-26,12-31-23)20(28)19(27)21(23)29/h3-6,8-9,19-21,26-29H,2,7,10-12H2,1H3/t19-,20-,21+,22-,23-/m0/s1
InChIKeyIDZLFFUDISCKAP-HPAIXVDQSA-N
XLogP2.16
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.91
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1S,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol?
The IUPAC name of (1S,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol (CID 86279668) is (1S,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol.
What is the SMILES notation for (1S,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol?
The canonical SMILES for (1S,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol is CCOc1ccc(Cc2cc([C@]34C[C@](CO)(CO3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1F.
What is the InChIKey of (1S,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol?
The InChIKey is IDZLFFUDISCKAP-HPAIXVDQSA-N. The full InChI is InChI=1S/C23H26ClFO6/c1-2-30-18-6-3-13(8-17(18)25)7-14-9-15(4-5-16(14)24)23-10-22(11-26,12-31-23)20(28)19(27)21(23)29/h3-6,8-9,19-21,26-29H,2,7,10-12H2,1H3/t19-,20-,21+,22-,23-/m0/s1.
What are the key properties of (1S,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol?
(1S,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol has a molecular weight of 452.91 g/mol, XLogP of 2.16, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol is sourced from PubChem (CID 86279668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).