(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide

C21H24ClNO6 — CID 58587523

IUPAC(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](C(N)=O)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C21H24ClNO6/c1-2-28-14-6-3-11(4-7-14)9-13-10-12(5-8-15(13)22)19-17(25)16(24)18(26)20(29-19)21(23)27/h3-8,10,16-20,24-26H,2,9H2,1H3,(H2,23,27)/t16-,17-,18+,19+,20+/m1/s1
InChIKeyJIXHGSLFTOKPON-SLHNCBLASA-N
MW421.88 g/mol
LogP1.34
Rot. Bonds6

About (2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide

(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide (PubChem CID 58587523) has the molecular formula C21H24ClNO6 and a molecular weight of 421.88 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide
PubChem CID58587523
Molecular FormulaC21H24ClNO6
Molecular Weight421.88 g/mol
Exact Mass421.13
IUPAC Name(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](C(N)=O)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C21H24ClNO6/c1-2-28-14-6-3-11(4-7-14)9-13-10-12(5-8-15(13)22)19-17(25)16(24)18(26)20(29-19)21(23)27/h3-8,10,16-20,24-26H,2,9H2,1H3,(H2,23,27)/t16-,17-,18+,19+,20+/m1/s1
InChIKeyJIXHGSLFTOKPON-SLHNCBLASA-N
XLogP1.34
TPSA122.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carbonyl]pyrrolidine-2-carboxamide
CID 66986205
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-sulfanyloxane-3,4,5-triol
CID 89211455
N-[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]-N-methylacetamide
CID 66885398
(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
1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-ethylurea
CID 58492300
(2S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethylsulfinyloxane-3,4,5-triol
CID 67382562
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155
(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxy-N-methyloxane-2-sulfonamide
CID 170331805
3-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]benzamide
CID 58436570
2-[4-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]phenyl]acetic acid
CID 45110100

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide (CID 58587523) is (2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide is CCOc1ccc(Cc2cc([C@@H]3O[C@H](C(N)=O)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of (2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide?
The InChIKey is JIXHGSLFTOKPON-SLHNCBLASA-N. The full InChI is InChI=1S/C21H24ClNO6/c1-2-28-14-6-3-11(4-7-14)9-13-10-12(5-8-15(13)22)19-17(25)16(24)18(26)20(29-19)21(23)27/h3-8,10,16-20,24-26H,2,9H2,1H3,(H2,23,27)/t16-,17-,18+,19+,20+/m1/s1.
What are the key properties of (2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide?
(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide has a molecular weight of 421.88 g/mol, XLogP of 1.34, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide is sourced from PubChem (CID 58587523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).