(2R,3R,4S,5S,6R)-2-[6-chloro-3-[4-(oxan-4-yloxy)phenyl]sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C25H28ClNO7S — CID 59739873

IUPAC(2R,3R,4S,5S,6R)-2-[6-chloro-3-[4-(oxan-4-yloxy)phenyl]sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](n2cc(Sc3ccc(OC4CCOCC4)cc3)c3ccc(Cl)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H28ClNO7S/c26-14-1-6-18-19(11-14)27(25-24(31)23(30)22(29)20(13-28)34-25)12-21(18)35-17-4-2-15(3-5-17)33-16-7-9-32-10-8-16/h1-6,11-12,16,20,22-25,28-31H,7-10,13H2/t20-,22-,23+,24-,25-/m1/s1
InChIKeyOHGXWIVQTOUTRQ-PRDVQWLOSA-N
MW522.02 g/mol
LogP2.98
Rot. Bonds6

About (2R,3R,4S,5S,6R)-2-[6-chloro-3-[4-(oxan-4-yloxy)phenyl]sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[6-chloro-3-[4-(oxan-4-yloxy)phenyl]sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 59739873) has the molecular formula C25H28ClNO7S and a molecular weight of 522.02 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[6-chloro-3-[4-(oxan-4-yloxy)phenyl]sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[6-chloro-3-[4-(oxan-4-yloxy)phenyl]sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID59739873
Molecular FormulaC25H28ClNO7S
Molecular Weight522.02 g/mol
Exact Mass521.13
IUPAC Name(2R,3R,4S,5S,6R)-2-[6-chloro-3-[4-(oxan-4-yloxy)phenyl]sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](n2cc(Sc3ccc(OC4CCOCC4)cc3)c3ccc(Cl)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H28ClNO7S/c26-14-1-6-18-19(11-14)27(25-24(31)23(30)22(29)20(13-28)34-25)12-21(18)35-17-4-2-15(3-5-17)33-16-7-9-32-10-8-16/h1-6,11-12,16,20,22-25,28-31H,7-10,13H2/t20-,22-,23+,24-,25-/m1/s1
InChIKeyOHGXWIVQTOUTRQ-PRDVQWLOSA-N
XLogP2.98
TPSA113.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.02
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5S,6R)-2-[6-chloro-3-[4-(oxan-4-yloxy)phenyl]sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[6-chloro-3-[4-(oxan-4-yloxy)phenyl]sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[6-chloro-3-[4-(oxan-4-yloxy)phenyl]sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 59739873) is (2R,3R,4S,5S,6R)-2-[6-chloro-3-[4-(oxan-4-yloxy)phenyl]sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[6-chloro-3-[4-(oxan-4-yloxy)phenyl]sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[6-chloro-3-[4-(oxan-4-yloxy)phenyl]sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](n2cc(Sc3ccc(OC4CCOCC4)cc3)c3ccc(Cl)cc32)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[6-chloro-3-[4-(oxan-4-yloxy)phenyl]sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is OHGXWIVQTOUTRQ-PRDVQWLOSA-N. The full InChI is InChI=1S/C25H28ClNO7S/c26-14-1-6-18-19(11-14)27(25-24(31)23(30)22(29)20(13-28)34-25)12-21(18)35-17-4-2-15(3-5-17)33-16-7-9-32-10-8-16/h1-6,11-12,16,20,22-25,28-31H,7-10,13H2/t20-,22-,23+,24-,25-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[6-chloro-3-[4-(oxan-4-yloxy)phenyl]sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[6-chloro-3-[4-(oxan-4-yloxy)phenyl]sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 522.02 g/mol, XLogP of 2.98, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[6-chloro-3-[4-(oxan-4-yloxy)phenyl]sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 59739873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).