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

C21H22O5S — CID 10452736

IUPAC(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cccc(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H22O5S/c22-11-16-18(23)19(24)20(25)21(26-16)14-6-3-4-12(8-14)9-15-10-13-5-1-2-7-17(13)27-15/h1-8,10,16,18-25H,9,11H2/t16-,18-,19+,20-,21+/m1/s1
InChIKeyKPFUCAOZNMKWFC-RQXATKFSSA-N
MW386.47 g/mol
LogP2.01
Rot. Bonds4

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

(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10452736) has the molecular formula C21H22O5S and a molecular weight of 386.47 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID10452736
Molecular FormulaC21H22O5S
Molecular Weight386.47 g/mol
Exact Mass386.12
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cccc(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H22O5S/c22-11-16-18(23)19(24)20(25)21(26-16)14-6-3-4-12(8-14)9-15-10-13-5-1-2-7-17(13)27-15/h1-8,10,16,18-25H,9,11H2/t16-,18-,19+,20-,21+/m1/s1
InChIKeyKPFUCAOZNMKWFC-RQXATKFSSA-N
XLogP2.01
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10452736) is (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2cccc(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)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KPFUCAOZNMKWFC-RQXATKFSSA-N. The full InChI is InChI=1S/C21H22O5S/c22-11-16-18(23)19(24)20(25)21(26-16)14-6-3-4-12(8-14)9-15-10-13-5-1-2-7-17(13)27-15/h1-8,10,16,18-25H,9,11H2/t16-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 386.47 g/mol, XLogP of 2.01, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10452736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).