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

C19H20O5S2 — CID 58843377

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cccc(Cc3cc4ccsc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H20O5S2/c20-9-14-15(21)16(22)17(23)18(24-14)11-3-1-2-10(6-11)7-13-8-12-4-5-25-19(12)26-13/h1-6,8,14-18,20-23H,7,9H2/t14-,15-,16+,17-,18+/m1/s1
InChIKeyCWZFFLDZKVVNRC-SFFUCWETSA-N
MW392.50 g/mol
LogP2.07
Rot. Bonds4

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

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol (PubChem CID 58843377) has the molecular formula C19H20O5S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(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-[3-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol
PubChem CID58843377
Molecular FormulaC19H20O5S2
Molecular Weight392.50 g/mol
Exact Mass392.08
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cccc(Cc3cc4ccsc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H20O5S2/c20-9-14-15(21)16(22)17(23)18(24-14)11-3-1-2-10(6-11)7-13-8-12-4-5-25-19(12)26-13/h1-6,8,14-18,20-23H,7,9H2/t14-,15-,16+,17-,18+/m1/s1
InChIKeyCWZFFLDZKVVNRC-SFFUCWETSA-N
XLogP2.07
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[(3-methylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol
CID 163888437
(2S,3R,4R,5S,6R)-2-[3-[2-(1-benzothiophen-2-yl)ethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58843545
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(4-phenoxyphenyl)methyl]phenyl]oxane-3,4,5-triol
CID 10127088
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(3-thiophen-2-ylphenyl)oxolane-3,4-diol
CID 24853935
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(2-propan-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol
CID 10237256
(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)oxane-3,4,5-triol
CID 71731174
N-[4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]methanesulfonamide
CID 10173356
2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol
CID 123471125
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723
1-methyl-3-[[4-[[3-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]methyl]urea
CID 173468215
(2R,3R,4S,5S,6R)-2-[4-(1-benzothiophen-5-ylmethyl)thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58843543

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(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-[3-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol (CID 58843377) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(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-[3-(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-[3-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2cccc(Cc3cc4ccsc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol?
The InChIKey is CWZFFLDZKVVNRC-SFFUCWETSA-N. The full InChI is InChI=1S/C19H20O5S2/c20-9-14-15(21)16(22)17(23)18(24-14)11-3-1-2-10(6-11)7-13-8-12-4-5-25-19(12)26-13/h1-6,8,14-18,20-23H,7,9H2/t14-,15-,16+,17-,18+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol has a molecular weight of 392.50 g/mol, XLogP of 2.07, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 58843377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).