(2R,4R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)-difluoromethyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one

C21H21ClF2O6 — CID 162575280

IUPAC(2R,4R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)-difluoromethyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one
SMILESCCOc1ccc(C(F)(F)c2cc([C@@H]3O[C@H](CO)C(=O)[C@H](O)[C@@H]3O)ccc2Cl)cc1
InChIInChI=1S/C21H21ClF2O6/c1-2-29-13-6-4-12(5-7-13)21(23,24)14-9-11(3-8-15(14)22)20-19(28)18(27)17(26)16(10-25)30-20/h3-9,16,18-20,25,27-28H,2,10H2,1H3/t16-,18+,19+,20+/m1/s1
InChIKeySTEPRSRVRISMIV-GTAWCEEGSA-N
MW442.84 g/mol
LogP2.60
Rot. Bonds6

About (2R,4R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)-difluoromethyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one

(2R,4R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)-difluoromethyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one (PubChem CID 162575280) has the molecular formula C21H21ClF2O6 and a molecular weight of 442.84 g/mol. Its IUPAC name is (2R,4R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)-difluoromethyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one.

Molecular Properties

Compound Name(2R,4R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)-difluoromethyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one
PubChem CID162575280
Molecular FormulaC21H21ClF2O6
Molecular Weight442.84 g/mol
Exact Mass442.10
IUPAC Name(2R,4R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)-difluoromethyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one
SMILESCCOc1ccc(C(F)(F)c2cc([C@@H]3O[C@H](CO)C(=O)[C@H](O)[C@@H]3O)ccc2Cl)cc1
InChIInChI=1S/C21H21ClF2O6/c1-2-29-13-6-4-12(5-7-13)21(23,24)14-9-11(3-8-15(14)22)20-19(28)18(27)17(26)16(10-25)30-20/h3-9,16,18-20,25,27-28H,2,10H2,1H3/t16-,18+,19+,20+/m1/s1
InChIKeySTEPRSRVRISMIV-GTAWCEEGSA-N
XLogP2.60
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.84
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)-difluoromethyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one?
The IUPAC name of (2R,4R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)-difluoromethyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one (CID 162575280) is (2R,4R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)-difluoromethyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one.
What is the SMILES notation for (2R,4R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)-difluoromethyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one?
The canonical SMILES for (2R,4R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)-difluoromethyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one is CCOc1ccc(C(F)(F)c2cc([C@@H]3O[C@H](CO)C(=O)[C@H](O)[C@@H]3O)ccc2Cl)cc1.
What is the InChIKey of (2R,4R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)-difluoromethyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one?
The InChIKey is STEPRSRVRISMIV-GTAWCEEGSA-N. The full InChI is InChI=1S/C21H21ClF2O6/c1-2-29-13-6-4-12(5-7-13)21(23,24)14-9-11(3-8-15(14)22)20-19(28)18(27)17(26)16(10-25)30-20/h3-9,16,18-20,25,27-28H,2,10H2,1H3/t16-,18+,19+,20+/m1/s1.
What are the key properties of (2R,4R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)-difluoromethyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one?
(2R,4R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)-difluoromethyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one has a molecular weight of 442.84 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)-difluoromethyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one is sourced from PubChem (CID 162575280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).