(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-propan-2-yloxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol

C23H27NO6S — CID 59740400

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-propan-2-yloxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol
SMILESCC(C)Oc1ccc(Sc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc23)cc1
InChIInChI=1S/C23H27NO6S/c1-13(2)29-14-7-9-15(10-8-14)31-19-11-24(17-6-4-3-5-16(17)19)23-22(28)21(27)20(26)18(12-25)30-23/h3-11,13,18,20-23,25-28H,12H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1
InChIKeyPDNJPDKZXUVUNR-DODNOZFWSA-N
MW445.54 g/mol
LogP2.55
Rot. Bonds6

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

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-propan-2-yloxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol (PubChem CID 59740400) has the molecular formula C23H27NO6S and a molecular weight of 445.54 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-propan-2-yloxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-propan-2-yloxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol
PubChem CID59740400
Molecular FormulaC23H27NO6S
Molecular Weight445.54 g/mol
Exact Mass445.16
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-propan-2-yloxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol
SMILESCC(C)Oc1ccc(Sc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc23)cc1
InChIInChI=1S/C23H27NO6S/c1-13(2)29-14-7-9-15(10-8-14)31-19-11-24(17-6-4-3-5-16(17)19)23-22(28)21(27)20(26)18(12-25)30-23/h3-11,13,18,20-23,25-28H,12H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1
InChIKeyPDNJPDKZXUVUNR-DODNOZFWSA-N
XLogP2.55
TPSA104.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-propan-2-yloxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-propan-2-yloxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-propan-2-yloxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol (CID 59740400) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-propan-2-yloxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-propan-2-yloxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-propan-2-yloxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol is CC(C)Oc1ccc(Sc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc23)cc1.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-propan-2-yloxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol?
The InChIKey is PDNJPDKZXUVUNR-DODNOZFWSA-N. The full InChI is InChI=1S/C23H27NO6S/c1-13(2)29-14-7-9-15(10-8-14)31-19-11-24(17-6-4-3-5-16(17)19)23-22(28)21(27)20(26)18(12-25)30-23/h3-11,13,18,20-23,25-28H,12H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-propan-2-yloxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-propan-2-yloxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol has a molecular weight of 445.54 g/mol, XLogP of 2.55, 6 rotatable bonds, 4 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-propan-2-yloxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 59740400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).