(2S,3R,4R,5S,6R)-2-[3-[[4-(2,3-dihydroxypropoxy)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol

C23H30O7S — CID 90177831

IUPAC(2S,3R,4R,5S,6R)-2-[3-[[4-(2,3-dihydroxypropoxy)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCC(O)CO)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H30O7S/c1-13-3-6-15(22-20(27)19(26)21(28)23(30-22)31-2)10-16(13)9-14-4-7-18(8-5-14)29-12-17(25)11-24/h3-8,10,17,19-28H,9,11-12H2,1-2H3/t17?,19-,20-,21+,22+,23-/m1/s1
InChIKeyRWZQHGBQESONAD-HXECPNOHSA-N
MW450.55 g/mol
LogP1.16
Rot. Bonds8

About (2S,3R,4R,5S,6R)-2-[3-[[4-(2,3-dihydroxypropoxy)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-[[4-(2,3-dihydroxypropoxy)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol (PubChem CID 90177831) has the molecular formula C23H30O7S and a molecular weight of 450.55 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-[[4-(2,3-dihydroxypropoxy)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-[[4-(2,3-dihydroxypropoxy)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
PubChem CID90177831
Molecular FormulaC23H30O7S
Molecular Weight450.55 g/mol
Exact Mass450.17
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-[[4-(2,3-dihydroxypropoxy)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCC(O)CO)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H30O7S/c1-13-3-6-15(22-20(27)19(26)21(28)23(30-22)31-2)10-16(13)9-14-4-7-18(8-5-14)29-12-17(25)11-24/h3-8,10,17,19-28H,9,11-12H2,1-2H3/t17?,19-,20-,21+,22+,23-/m1/s1
InChIKeyRWZQHGBQESONAD-HXECPNOHSA-N
XLogP1.16
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4R,5S,6R)-2-[3-[[4-(2,3-dihydroxypropoxy)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[[4-(2,3-dihydroxypropoxy)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[[4-(2,3-dihydroxypropoxy)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol (CID 90177831) is (2S,3R,4R,5S,6R)-2-[3-[[4-(2,3-dihydroxypropoxy)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-[[4-(2,3-dihydroxypropoxy)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-[[4-(2,3-dihydroxypropoxy)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol is CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCC(O)CO)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-[[4-(2,3-dihydroxypropoxy)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The InChIKey is RWZQHGBQESONAD-HXECPNOHSA-N. The full InChI is InChI=1S/C23H30O7S/c1-13-3-6-15(22-20(27)19(26)21(28)23(30-22)31-2)10-16(13)9-14-4-7-18(8-5-14)29-12-17(25)11-24/h3-8,10,17,19-28H,9,11-12H2,1-2H3/t17?,19-,20-,21+,22+,23-/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-[[4-(2,3-dihydroxypropoxy)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-[[4-(2,3-dihydroxypropoxy)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol has a molecular weight of 450.55 g/mol, XLogP of 1.16, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-[[4-(2,3-dihydroxypropoxy)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 90177831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).