(2R,3S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-4-one

C22H25ClO5 — CID 145042152

IUPAC(2R,3S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-4-one
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)C(=O)[C@H]3C)ccc2Cl)cc1
InChIInChI=1S/C22H25ClO5/c1-3-27-17-7-4-14(5-8-17)10-16-11-15(6-9-18(16)23)22-13(2)20(25)21(26)19(12-24)28-22/h4-9,11,13,19,21-22,24,26H,3,10,12H2,1-2H3/t13-,19-,21-,22-/m1/s1
InChIKeyFWDZFLFNVNEECL-IPYGTTCQSA-N
MW404.89 g/mol
LogP3.33
Rot. Bonds6

About (2R,3S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-4-one

(2R,3S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-4-one (PubChem CID 145042152) has the molecular formula C22H25ClO5 and a molecular weight of 404.89 g/mol. Its IUPAC name is (2R,3S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-4-one.

Molecular Properties

Compound Name(2R,3S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-4-one
PubChem CID145042152
Molecular FormulaC22H25ClO5
Molecular Weight404.89 g/mol
Exact Mass404.14
IUPAC Name(2R,3S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-4-one
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)C(=O)[C@H]3C)ccc2Cl)cc1
InChIInChI=1S/C22H25ClO5/c1-3-27-17-7-4-14(5-8-17)10-16-11-15(6-9-18(16)23)22-13(2)20(25)21(26)19(12-24)28-22/h4-9,11,13,19,21-22,24,26H,3,10,12H2,1-2H3/t13-,19-,21-,22-/m1/s1
InChIKeyFWDZFLFNVNEECL-IPYGTTCQSA-N
XLogP3.33
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one
CID 145042029
(3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134256527
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 124643535
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(18F)fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 71491052
[4,5-diacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-yl] acetate
CID 123737769
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R)-propane-1,2-diol
CID 25032237
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;pentan-3-ol
CID 158595051
(2S,3R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 89087702
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 58436540
(2S,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-dihydroxy-6-methyloxan-3-one
CID 118973741
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol
CID 67891754

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-4-one?
The IUPAC name of (2R,3S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-4-one (CID 145042152) is (2R,3S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-4-one.
What is the SMILES notation for (2R,3S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-4-one?
The canonical SMILES for (2R,3S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-4-one is CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)C(=O)[C@H]3C)ccc2Cl)cc1.
What is the InChIKey of (2R,3S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-4-one?
The InChIKey is FWDZFLFNVNEECL-IPYGTTCQSA-N. The full InChI is InChI=1S/C22H25ClO5/c1-3-27-17-7-4-14(5-8-17)10-16-11-15(6-9-18(16)23)22-13(2)20(25)21(26)19(12-24)28-22/h4-9,11,13,19,21-22,24,26H,3,10,12H2,1-2H3/t13-,19-,21-,22-/m1/s1.
What are the key properties of (2R,3S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-4-one?
(2R,3S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-4-one has a molecular weight of 404.89 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-4-one is sourced from PubChem (CID 145042152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).