(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H22O6S — CID 58843469

IUPAC(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(O)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H22O6S/c22-10-16-18(24)19(25)20(26)21(27-16)12-5-6-15(23)13(7-12)9-14-8-11-3-1-2-4-17(11)28-14/h1-8,16,18-26H,9-10H2/t16-,18-,19+,20-,21+/m1/s1
InChIKeyOUCOPKDDUPMZKH-RQXATKFSSA-N
MW402.47 g/mol
LogP1.71
Rot. Bonds4

About (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 58843469) has the molecular formula C21H22O6S and a molecular weight of 402.47 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID58843469
Molecular FormulaC21H22O6S
Molecular Weight402.47 g/mol
Exact Mass402.11
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(O)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H22O6S/c22-10-16-18(24)19(25)20(26)21(27-16)12-5-6-15(23)13(7-12)9-14-8-11-3-1-2-4-17(11)28-14/h1-8,16,18-26H,9-10H2/t16-,18-,19+,20-,21+/m1/s1
InChIKeyOUCOPKDDUPMZKH-RQXATKFSSA-N
XLogP1.71
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 10453870
(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10070513
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10341852
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10431214
(2S,3R,4R,5S,6R)-2-(3-(benzo[b]thiophen-2-ylmethyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 10452736
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[(4-hydroxyphenyl)methyl]-5-methylthiophen-2-yl]oxane-3,4,5-triol
CID 56677009
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58843616
CID 146249897
CID 146249897
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-5-fluoro-6-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 162647060
(2S,3R,4R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 162655886
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10365768
2-[3-(1-Benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24994854

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 58843469) is (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(O)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is OUCOPKDDUPMZKH-RQXATKFSSA-N. The full InChI is InChI=1S/C21H22O6S/c22-10-16-18(24)19(25)20(26)21(27-16)12-5-6-15(23)13(7-12)9-14-8-11-3-1-2-4-17(11)28-14/h1-8,16,18-26H,9-10H2/t16-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 402.47 g/mol, XLogP of 1.71, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 58843469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).