(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)sulfanyl-4,6-dimethylindol-1-yl]oxane-3,4,5-triol

C22H25NO6S — CID 59739989

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)sulfanyl-4,6-dimethylindol-1-yl]oxane-3,4,5-triol
SMILESCc1cc(C)c2c(Sc3ccc(O)cc3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c1
InChIInChI=1S/C22H25NO6S/c1-11-7-12(2)18-15(8-11)23(9-17(18)30-14-5-3-13(25)4-6-14)22-21(28)20(27)19(26)16(10-24)29-22/h3-9,16,19-22,24-28H,10H2,1-2H3/t16-,19-,20+,21-,22-/m1/s1
InChIKeyBYWDHVQTTQEQHL-RECXWPGBSA-N
MW431.51 g/mol
LogP2.09
Rot. Bonds4

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)sulfanyl-4,6-dimethylindol-1-yl]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)sulfanyl-4,6-dimethylindol-1-yl]oxane-3,4,5-triol (PubChem CID 59739989) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)sulfanyl-4,6-dimethylindol-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)sulfanyl-4,6-dimethylindol-1-yl]oxane-3,4,5-triol
PubChem CID59739989
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)sulfanyl-4,6-dimethylindol-1-yl]oxane-3,4,5-triol
SMILESCc1cc(C)c2c(Sc3ccc(O)cc3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c1
InChIInChI=1S/C22H25NO6S/c1-11-7-12(2)18-15(8-11)23(9-17(18)30-14-5-3-13(25)4-6-14)22-21(28)20(27)19(26)16(10-24)29-22/h3-9,16,19-22,24-28H,10H2,1-2H3/t16-,19-,20+,21-,22-/m1/s1
InChIKeyBYWDHVQTTQEQHL-RECXWPGBSA-N
XLogP2.09
TPSA115.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)sulfanyl-4,6-dimethylindol-1-yl]oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[4-fluoro-3-(2-fluoro-4-hydroxyphenyl)sulfanyl-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740271
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(6-hydroxynaphthalen-2-yl)sulfanyl-5-methylindol-1-yl]oxane-3,4,5-triol
CID 59739901
(2R,3R,4S,5S,6R)-2-[6-chloro-3-(4-ethylphenyl)sulfanyl-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740161
(2R,3R,4S,5S,6R)-2-[3-(4-ethylphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740283
(2R,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59739811
(2R,3R,4S,5S,6R)-2-[5-chloro-3-(6-hydroxynaphthalen-2-yl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740069
(2R,3R,4S,5S,6R)-2-[4,7-dichloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740012
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-propan-2-yloxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol
CID 59740400
(2R,3R,4S,5S,6R)-2-[5-fluoro-3-[4-(2-hydroxyethyl)phenyl]sulfanyl-7-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59739995
(2R,3R,4S,5S,6R)-2-[7-chloro-3-(4-ethylphenyl)sulfanyl-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740377
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[[4-(hydroxymethyl)phenyl]methyl]-6-methylindol-1-yl]oxane-3,4,5-triol
CID 59739796
(2R,3R,4S,5S,6R)-2-[4-fluoro-3-[(6-fluoronaphthalen-2-yl)methyl]-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740390

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)sulfanyl-4,6-dimethylindol-1-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)sulfanyl-4,6-dimethylindol-1-yl]oxane-3,4,5-triol (CID 59739989) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)sulfanyl-4,6-dimethylindol-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)sulfanyl-4,6-dimethylindol-1-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)sulfanyl-4,6-dimethylindol-1-yl]oxane-3,4,5-triol is Cc1cc(C)c2c(Sc3ccc(O)cc3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c1.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)sulfanyl-4,6-dimethylindol-1-yl]oxane-3,4,5-triol?
The InChIKey is BYWDHVQTTQEQHL-RECXWPGBSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-11-7-12(2)18-15(8-11)23(9-17(18)30-14-5-3-13(25)4-6-14)22-21(28)20(27)19(26)16(10-24)29-22/h3-9,16,19-22,24-28H,10H2,1-2H3/t16-,19-,20+,21-,22-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)sulfanyl-4,6-dimethylindol-1-yl]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)sulfanyl-4,6-dimethylindol-1-yl]oxane-3,4,5-triol has a molecular weight of 431.51 g/mol, XLogP of 2.09, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)sulfanyl-4,6-dimethylindol-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 59739989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).