(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

C23H26ClFO7 — CID 144812979

IUPAC(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILESCCOc1ccc(Cc2cc([C@]34OC[C@]([C@H](C)O)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1F
InChIInChI=1S/C23H26ClFO7/c1-3-30-18-7-4-13(9-17(18)25)8-14-10-15(5-6-16(14)24)23-21(29)19(27)20(28)22(32-23,11-31-23)12(2)26/h4-7,9-10,12,19-21,26-29H,3,8,11H2,1-2H3/t12-,19-,20-,21+,22+,23-/m0/s1
InChIKeyCHYVMCLTMQDPMN-BLFYESSGSA-N
MW468.91 g/mol
LogP1.88
Rot. Bonds6

About (1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (PubChem CID 144812979) has the molecular formula C23H26ClFO7 and a molecular weight of 468.91 g/mol. Its IUPAC name is (1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.

Molecular Properties

Compound Name(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
PubChem CID144812979
Molecular FormulaC23H26ClFO7
Molecular Weight468.91 g/mol
Exact Mass468.14
IUPAC Name(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILESCCOc1ccc(Cc2cc([C@]34OC[C@]([C@H](C)O)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1F
InChIInChI=1S/C23H26ClFO7/c1-3-30-18-7-4-13(9-17(18)25)8-14-10-15(5-6-16(14)24)23-21(29)19(27)20(28)22(32-23,11-31-23)12(2)26/h4-7,9-10,12,19-21,26-29H,3,8,11H2,1-2H3/t12-,19-,20-,21+,22+,23-/m0/s1
InChIKeyCHYVMCLTMQDPMN-BLFYESSGSA-N
XLogP1.88
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.91
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-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,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The IUPAC name of (1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (CID 144812979) is (1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.
What is the SMILES notation for (1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The canonical SMILES for (1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is CCOc1ccc(Cc2cc([C@]34OC[C@]([C@H](C)O)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1F.
What is the InChIKey of (1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The InChIKey is CHYVMCLTMQDPMN-BLFYESSGSA-N. The full InChI is InChI=1S/C23H26ClFO7/c1-3-30-18-7-4-13(9-17(18)25)8-14-10-15(5-6-16(14)24)23-21(29)19(27)20(28)22(32-23,11-31-23)12(2)26/h4-7,9-10,12,19-21,26-29H,3,8,11H2,1-2H3/t12-,19-,20-,21+,22+,23-/m0/s1.
What are the key properties of (1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol has a molecular weight of 468.91 g/mol, XLogP of 1.88, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is sourced from PubChem (CID 144812979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).