(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol

C22H27ClO6S — CID 71077059

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2Cl)cc1
InChIInChI=1S/C22H27ClO6S/c1-4-28-14-7-5-12(6-8-14)9-13-10-15(17(27-2)11-16(13)23)21-19(25)18(24)20(26)22(29-21)30-3/h5-8,10-11,18-22,24-26H,4,9H2,1-3H3/t18-,19-,20+,21+,22-/m1/s1
InChIKeyZARVVSNATNIJPF-LXHROKJGSA-N
MW454.97 g/mol
LogP3.18
Rot. Bonds7

About (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol (PubChem CID 71077059) has the molecular formula C22H27ClO6S and a molecular weight of 454.97 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol
PubChem CID71077059
Molecular FormulaC22H27ClO6S
Molecular Weight454.97 g/mol
Exact Mass454.12
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2Cl)cc1
InChIInChI=1S/C22H27ClO6S/c1-4-28-14-7-5-12(6-8-14)9-13-10-15(17(27-2)11-16(13)23)21-19(25)18(24)20(26)22(29-21)30-3/h5-8,10-11,18-22,24-26H,4,9H2,1-3H3/t18-,19-,20+,21+,22-/m1/s1
InChIKeyZARVVSNATNIJPF-LXHROKJGSA-N
XLogP3.18
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.97
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol (CID 71077059) is (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol is CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2Cl)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The InChIKey is ZARVVSNATNIJPF-LXHROKJGSA-N. The full InChI is InChI=1S/C22H27ClO6S/c1-4-28-14-7-5-12(6-8-14)9-13-10-15(17(27-2)11-16(13)23)21-19(25)18(24)20(26)22(29-21)30-3/h5-8,10-11,18-22,24-26H,4,9H2,1-3H3/t18-,19-,20+,21+,22-/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol has a molecular weight of 454.97 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 71077059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).