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

C21H22O6S — CID 90388145

IUPAC(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2,4-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
SMILESOC[C@@H]1C[C@H](O)[C@@H](O)[C@H](c2cc(Cc3cc4ccccc4s3)c(O)cc2O)O1
InChIInChI=1S/C21H22O6S/c22-10-13-8-18(25)20(26)21(27-13)15-7-12(16(23)9-17(15)24)6-14-5-11-3-1-2-4-19(11)28-14/h1-5,7,9,13,18,20-26H,6,8,10H2/t13-,18-,20+,21-/m0/s1
InChIKeyCZTKKPLQPLEBPK-OZOMQSQASA-N
MW402.47 g/mol
LogP2.45
Rot. Bonds4

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

(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2,4-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 90388145) has the molecular formula C21H22O6S and a molecular weight of 402.47 g/mol. Its IUPAC name is (2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2,4-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2,4-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID90388145
Molecular FormulaC21H22O6S
Molecular Weight402.47 g/mol
Exact Mass402.11
IUPAC Name(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2,4-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
SMILESOC[C@@H]1C[C@H](O)[C@@H](O)[C@H](c2cc(Cc3cc4ccccc4s3)c(O)cc2O)O1
InChIInChI=1S/C21H22O6S/c22-10-13-8-18(25)20(26)21(27-13)15-7-12(16(23)9-17(15)24)6-14-5-11-3-1-2-4-19(11)28-14/h1-5,7,9,13,18,20-26H,6,8,10H2/t13-,18-,20+,21-/m0/s1
InChIKeyCZTKKPLQPLEBPK-OZOMQSQASA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2,4-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2,4-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol (CID 90388145) is (2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2,4-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2,4-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2,4-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol is OC[C@@H]1C[C@H](O)[C@@H](O)[C@H](c2cc(Cc3cc4ccccc4s3)c(O)cc2O)O1.
What is the InChIKey of (2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2,4-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is CZTKKPLQPLEBPK-OZOMQSQASA-N. The full InChI is InChI=1S/C21H22O6S/c22-10-13-8-18(25)20(26)21(27-13)15-7-12(16(23)9-17(15)24)6-14-5-11-3-1-2-4-19(11)28-14/h1-5,7,9,13,18,20-26H,6,8,10H2/t13-,18-,20+,21-/m0/s1.
What are the key properties of (2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2,4-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol?
(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2,4-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 402.47 g/mol, XLogP of 2.45, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2,4-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 90388145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).