(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methoxy-3-(4-methoxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol

C22H25NO7S — CID 59740293

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methoxy-3-(4-methoxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol
SMILESCOc1ccc(Sc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(OC)cccc23)cc1
InChIInChI=1S/C22H25NO7S/c1-28-12-6-8-13(9-7-12)31-17-10-23(18-14(17)4-3-5-15(18)29-2)22-21(27)20(26)19(25)16(11-24)30-22/h3-10,16,19-22,24-27H,11H2,1-2H3/t16-,19-,20+,21-,22-/m1/s1
InChIKeyMCMSWMXRUOCTCF-RECXWPGBSA-N
MW447.51 g/mol
LogP1.78
Rot. Bonds6

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methoxy-3-(4-methoxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methoxy-3-(4-methoxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol (PubChem CID 59740293) has the molecular formula C22H25NO7S and a molecular weight of 447.51 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methoxy-3-(4-methoxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methoxy-3-(4-methoxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol
PubChem CID59740293
Molecular FormulaC22H25NO7S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methoxy-3-(4-methoxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol
SMILESCOc1ccc(Sc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(OC)cccc23)cc1
InChIInChI=1S/C22H25NO7S/c1-28-12-6-8-13(9-7-12)31-17-10-23(18-14(17)4-3-5-15(18)29-2)22-21(27)20(26)19(25)16(11-24)30-22/h3-10,16,19-22,24-27H,11H2,1-2H3/t16-,19-,20+,21-,22-/m1/s1
InChIKeyMCMSWMXRUOCTCF-RECXWPGBSA-N
XLogP1.78
TPSA113.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methoxy-3-(4-methoxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methoxy-3-(4-methoxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol (CID 59740293) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methoxy-3-(4-methoxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methoxy-3-(4-methoxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methoxy-3-(4-methoxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol is COc1ccc(Sc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(OC)cccc23)cc1.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methoxy-3-(4-methoxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol?
The InChIKey is MCMSWMXRUOCTCF-RECXWPGBSA-N. The full InChI is InChI=1S/C22H25NO7S/c1-28-12-6-8-13(9-7-12)31-17-10-23(18-14(17)4-3-5-15(18)29-2)22-21(27)20(26)19(25)16(11-24)30-22/h3-10,16,19-22,24-27H,11H2,1-2H3/t16-,19-,20+,21-,22-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methoxy-3-(4-methoxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methoxy-3-(4-methoxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol has a molecular weight of 447.51 g/mol, XLogP of 1.78, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methoxy-3-(4-methoxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 59740293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).