(2S,3R,4S,5S,6R)-2-[2-[(4-chlorophenyl)methyl]-3-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C20H23ClO6 — CID 10222285

IUPAC(2S,3R,4S,5S,6R)-2-[2-[(4-chlorophenyl)methyl]-3-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H23ClO6/c1-11-3-2-4-15(14(11)9-12-5-7-13(21)8-6-12)26-20-19(25)18(24)17(23)16(10-22)27-20/h2-8,16-20,22-25H,9-10H2,1H3/t16-,17-,18+,19-,20-/m1/s1
InChIKeyGIXHJVGFTCHTTC-OUUBHVDSSA-N
MW394.85 g/mol
LogP1.42
Rot. Bonds5

About (2S,3R,4S,5S,6R)-2-[2-[(4-chlorophenyl)methyl]-3-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[2-[(4-chlorophenyl)methyl]-3-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10222285) has the molecular formula C20H23ClO6 and a molecular weight of 394.85 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[2-[(4-chlorophenyl)methyl]-3-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[2-[(4-chlorophenyl)methyl]-3-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID10222285
Molecular FormulaC20H23ClO6
Molecular Weight394.85 g/mol
Exact Mass394.12
IUPAC Name(2S,3R,4S,5S,6R)-2-[2-[(4-chlorophenyl)methyl]-3-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H23ClO6/c1-11-3-2-4-15(14(11)9-12-5-7-13(21)8-6-12)26-20-19(25)18(24)17(23)16(10-22)27-20/h2-8,16-20,22-25H,9-10H2,1H3/t16-,17-,18+,19-,20-/m1/s1
InChIKeyGIXHJVGFTCHTTC-OUUBHVDSSA-N
XLogP1.42
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.85
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]-3-methylphenoxy]oxane-3,4,5-triol
CID 67458021
(2S,3R,4S,5S,6R)-2-(2-benzyl-3-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10199816
(2S,3R,4S,5S,6R)-2-[3-chloro-2-[(4-cyclopentyloxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58178601
(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10109940
(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69014613
(2S,3R,4S,5S,6R)-2-[2-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-3-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 52944051
(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-6-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10293636
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
(2S,3R,4R,5S,6R)-2-(4-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078194
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylsulfanylphenyl)methyl]phenoxy]oxane-3,4,5-triol
CID 67460493
(2S,3S,4R,5S,6S)-2-(2-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7164150
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-methylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol
CID 11383983

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[2-[(4-chlorophenyl)methyl]-3-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[2-[(4-chlorophenyl)methyl]-3-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10222285) is (2S,3R,4S,5S,6R)-2-[2-[(4-chlorophenyl)methyl]-3-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[2-[(4-chlorophenyl)methyl]-3-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[2-[(4-chlorophenyl)methyl]-3-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(Cl)cc1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[2-[(4-chlorophenyl)methyl]-3-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is GIXHJVGFTCHTTC-OUUBHVDSSA-N. The full InChI is InChI=1S/C20H23ClO6/c1-11-3-2-4-15(14(11)9-12-5-7-13(21)8-6-12)26-20-19(25)18(24)17(23)16(10-22)27-20/h2-8,16-20,22-25H,9-10H2,1H3/t16-,17-,18+,19-,20-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[2-[(4-chlorophenyl)methyl]-3-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[2-[(4-chlorophenyl)methyl]-3-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 394.85 g/mol, XLogP of 1.42, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[2-[(4-chlorophenyl)methyl]-3-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10222285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).