(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C20H25BrClNO11 — CID 98046450

IUPAC(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](Oc3c[nH]c4ccc(Br)c(Cl)c34)O[C@@H]2CO)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H25BrClNO11/c21-6-1-2-7-11(12(6)22)8(3-23-7)31-19-17(30)15(28)18(10(5-25)33-19)34-20-16(29)14(27)13(26)9(4-24)32-20/h1-3,9-10,13-20,23-30H,4-5H2/t9-,10-,13-,14-,15+,16-,17-,18-,19-,20+/m1/s1
InChIKeyTXCDHJGGJYHESA-KTLAVTDBSA-N
MW570.77 g/mol
LogP-1.41
Rot. Bonds6

About (2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 98046450) has the molecular formula C20H25BrClNO11 and a molecular weight of 570.77 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID98046450
Molecular FormulaC20H25BrClNO11
Molecular Weight570.77 g/mol
Exact Mass569.03
IUPAC Name(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](Oc3c[nH]c4ccc(Br)c(Cl)c34)O[C@@H]2CO)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H25BrClNO11/c21-6-1-2-7-11(12(6)22)8(3-23-7)31-19-17(30)15(28)18(10(5-25)33-19)34-20-16(29)14(27)13(26)9(4-24)32-20/h1-3,9-10,13-20,23-30H,4-5H2/t9-,10-,13-,14-,15+,16-,17-,18-,19-,20+/m1/s1
InChIKeyTXCDHJGGJYHESA-KTLAVTDBSA-N
XLogP-1.41
TPSA194.32 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 5-1.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze (2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171921283
(2S,4S,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46780889
(2R,3R,4R,5S,6S)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51403940
(2S,3R,4R,5R,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 15043175
(3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 68791478
(2R,3S,4R,5S)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 124930871
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 12001597
(2S,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-methyloxane-3,4,5-triol
CID 24801958
N-[(2S,3R,4S,5S,6S)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 26470564
(2R,3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxane-3,4,5-triol
CID 26470689
(3S,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 67960786
6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 4156542

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 98046450) is (2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](Oc3c[nH]c4ccc(Br)c(Cl)c34)O[C@@H]2CO)[C@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is TXCDHJGGJYHESA-KTLAVTDBSA-N. The full InChI is InChI=1S/C20H25BrClNO11/c21-6-1-2-7-11(12(6)22)8(3-23-7)31-19-17(30)15(28)18(10(5-25)33-19)34-20-16(29)14(27)13(26)9(4-24)32-20/h1-3,9-10,13-20,23-30H,4-5H2/t9-,10-,13-,14-,15+,16-,17-,18-,19-,20+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 570.77 g/mol, XLogP of -1.41, 6 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 98046450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).