(2S,3R,4R,5R)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol

C19H20ClFO5 — CID 73348016

IUPAC(2S,3R,4R,5R)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
SMILESOC[C@@H](O)[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(F)cc3)c2)[C@H](O)[C@H]1O
InChIInChI=1S/C19H20ClFO5/c20-14-6-3-11(8-12(14)7-10-1-4-13(21)5-2-10)18-16(24)17(25)19(26-18)15(23)9-22/h1-6,8,15-19,22-25H,7,9H2/t15-,16-,17-,18+,19-/m1/s1
InChIKeyQDSZXOCDHGKUNN-IEWDOMPSSA-N
MW382.82 g/mol
LogP1.58
Rot. Bonds5

About (2S,3R,4R,5R)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol

(2S,3R,4R,5R)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol (PubChem CID 73348016) has the molecular formula C19H20ClFO5 and a molecular weight of 382.82 g/mol. Its IUPAC name is (2S,3R,4R,5R)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
PubChem CID73348016
Molecular FormulaC19H20ClFO5
Molecular Weight382.82 g/mol
Exact Mass382.10
IUPAC Name(2S,3R,4R,5R)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
SMILESOC[C@@H](O)[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(F)cc3)c2)[C@H](O)[C@H]1O
InChIInChI=1S/C19H20ClFO5/c20-14-6-3-11(8-12(14)7-10-1-4-13(21)5-2-10)18-16(24)17(25)19(26-18)15(23)9-22/h1-6,8,15-19,22-25H,7,9H2/t15-,16-,17-,18+,19-/m1/s1
InChIKeyQDSZXOCDHGKUNN-IEWDOMPSSA-N
XLogP1.58
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.82
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4R,5R)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol with MolForge

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Related Compounds

Bms-511926
CID 44580555
(2S,3R,4R,5S,6R)-2-(4-chloro-5-(4-ethylbenzyl)-2-((prop-2-ynyloxy)methyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 25168702
(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(2-fluoro-3-methylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 45488083
(2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134498386
(2S,3R,4R,5S,6R)-2-(4-chloro-5-(4-ethylbenzyl)-2-(methoxymethyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 46906366
(2S,3R,4S,5S,6R)-2-(3-chloro-2-(4-ethylbenzyl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 11703862
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 15979165
(2S,3R,4R,5S,6R)-2-(4-chloro-5-(4-ethylbenzyl)-2-((2-hydroxyethoxy)methyl)phenyl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 24948046
(2S,3R,4R,5S,6R)-2-(2-(allyloxymethyl)-4-chloro-5-(4-ethylbenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 25168565
(2S,3R,4R,5S,6R)-2-(4-chloro-5-(4-ethylbenzyl)-2-((2-hydroxypropoxy)methyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 25168568
(2S,3R,4R,5S,6R)-2-(4-chloro-2-((2,2-difluoroethoxy)methyl)-5-(4-ethylbenzyl)phenyl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 25168703
(2S,3R,4R,5S,6R)-2-(4-chloro-5-(4-ethylbenzyl)-2-((2-methoxyethoxy)methyl)phenyl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 25168704

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol?
The IUPAC name of (2S,3R,4R,5R)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol (CID 73348016) is (2S,3R,4R,5R)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5R)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5R)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol is OC[C@@H](O)[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(F)cc3)c2)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5R)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol?
The InChIKey is QDSZXOCDHGKUNN-IEWDOMPSSA-N. The full InChI is InChI=1S/C19H20ClFO5/c20-14-6-3-11(8-12(14)7-10-1-4-13(21)5-2-10)18-16(24)17(25)19(26-18)15(23)9-22/h1-6,8,15-19,22-25H,7,9H2/t15-,16-,17-,18+,19-/m1/s1.
What are the key properties of (2S,3R,4R,5R)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol?
(2S,3R,4R,5R)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol has a molecular weight of 382.82 g/mol, XLogP of 1.58, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol is sourced from PubChem (CID 73348016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).