(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol

C19H20O6S2 — CID 58843593

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc(Cc3cc4ccsc4s3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H20O6S2/c20-8-14-15(22)16(23)17(24)18(25-14)12-6-9(1-2-13(12)21)5-11-7-10-3-4-26-19(10)27-11/h1-4,6-7,14-18,20-24H,5,8H2/t14-,15-,16+,17-,18+/m1/s1
InChIKeyIXAAZMYQFRNUGY-SFFUCWETSA-N
MW408.50 g/mol
LogP1.77
Rot. Bonds4

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol (PubChem CID 58843593) has the molecular formula C19H20O6S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol
PubChem CID58843593
Molecular FormulaC19H20O6S2
Molecular Weight408.50 g/mol
Exact Mass408.07
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc(Cc3cc4ccsc4s3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H20O6S2/c20-8-14-15(22)16(23)17(24)18(25-14)12-6-9(1-2-13(12)21)5-11-7-10-3-4-26-19(10)27-11/h1-4,6-7,14-18,20-24H,5,8H2/t14-,15-,16+,17-,18+/m1/s1
InChIKeyIXAAZMYQFRNUGY-SFFUCWETSA-N
XLogP1.77
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol
CID 58843377
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-[(4-thiophen-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol
CID 154638806
calcium;bis((2S,3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol);bis(4-(azulen-2-ylmethyl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenolate)
CID 172726105
4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 58843594
(2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[(5-methyl-1H-inden-2-yl)methyl]phenyl]oxane-3,4,5-triol
CID 71057560
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-cyclopropylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol)
CID 161147129
(3R,5S)-2-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71057666
(2R,3R,4S,5S,6R)-2-[4-(1-benzothiophen-5-ylmethyl)thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58843543
(3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10475978
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 160635908
(2R)-2-[2-fluoro-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175444533
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-(methylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58843436

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol (CID 58843593) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2cc(Cc3cc4ccsc4s3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol?
The InChIKey is IXAAZMYQFRNUGY-SFFUCWETSA-N. The full InChI is InChI=1S/C19H20O6S2/c20-8-14-15(22)16(23)17(24)18(25-14)12-6-9(1-2-13(12)21)5-11-7-10-3-4-26-19(10)27-11/h1-4,6-7,14-18,20-24H,5,8H2/t14-,15-,16+,17-,18+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol has a molecular weight of 408.50 g/mol, XLogP of 1.77, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 58843593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).