(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[2-(4-methoxyphenyl)ethyl]-1-benzothiophen-5-yl]oxane-3,4,5-triol

C23H26O6S — CID 58947999

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[2-(4-methoxyphenyl)ethyl]-1-benzothiophen-5-yl]oxane-3,4,5-triol
SMILESCOc1ccc(CCc2csc3ccc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc23)cc1
InChIInChI=1S/C23H26O6S/c1-28-16-7-3-13(4-8-16)2-5-15-12-30-19-9-6-14(10-17(15)19)23-22(27)21(26)20(25)18(11-24)29-23/h3-4,6-10,12,18,20-27H,2,5,11H2,1H3/t18-,20-,21+,22-,23+/m1/s1
InChIKeyDBTXIEXLDPSVAQ-IFPLKCGESA-N
MW430.52 g/mol
LogP2.21
Rot. Bonds6

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[2-(4-methoxyphenyl)ethyl]-1-benzothiophen-5-yl]oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[2-(4-methoxyphenyl)ethyl]-1-benzothiophen-5-yl]oxane-3,4,5-triol (PubChem CID 58947999) has the molecular formula C23H26O6S and a molecular weight of 430.52 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[2-(4-methoxyphenyl)ethyl]-1-benzothiophen-5-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[2-(4-methoxyphenyl)ethyl]-1-benzothiophen-5-yl]oxane-3,4,5-triol
PubChem CID58947999
Molecular FormulaC23H26O6S
Molecular Weight430.52 g/mol
Exact Mass430.15
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[2-(4-methoxyphenyl)ethyl]-1-benzothiophen-5-yl]oxane-3,4,5-triol
SMILESCOc1ccc(CCc2csc3ccc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc23)cc1
InChIInChI=1S/C23H26O6S/c1-28-16-7-3-13(4-8-16)2-5-15-12-30-19-9-6-14(10-17(15)19)23-22(27)21(26)20(25)18(11-24)29-23/h3-4,6-10,12,18,20-27H,2,5,11H2,1H3/t18-,20-,21+,22-,23+/m1/s1
InChIKeyDBTXIEXLDPSVAQ-IFPLKCGESA-N
XLogP2.21
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol
CID 58948010
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-methoxybenzenecarboximidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89304864
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-[(4-methoxyphenyl)methyl]-4-methylthiophen-2-yl]oxane-3,4,5-triol
CID 56673700
(2R,3R,4S,5S)-2-[5-chloro-4-[(4-methoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 149372509
(2R,3S,4R,5S,6R)-2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71730535
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;1-methoxy-4-[3-[3-(4-methoxyphenyl)propoxy]propyl]benzene
CID 69135577
2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78161852
(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[(4-methoxyphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxane-3,4,5-triol
CID 85473067
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methoxyphenyl)methyl]-4-methyl-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol
CID 130226072
(2R,3S,4S,5R,6S)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134137643
2-[7-chloro-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002969
methyl 4-[2-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzoate
CID 123509847

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[2-(4-methoxyphenyl)ethyl]-1-benzothiophen-5-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[2-(4-methoxyphenyl)ethyl]-1-benzothiophen-5-yl]oxane-3,4,5-triol (CID 58947999) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[2-(4-methoxyphenyl)ethyl]-1-benzothiophen-5-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[2-(4-methoxyphenyl)ethyl]-1-benzothiophen-5-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[2-(4-methoxyphenyl)ethyl]-1-benzothiophen-5-yl]oxane-3,4,5-triol is COc1ccc(CCc2csc3ccc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc23)cc1.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[2-(4-methoxyphenyl)ethyl]-1-benzothiophen-5-yl]oxane-3,4,5-triol?
The InChIKey is DBTXIEXLDPSVAQ-IFPLKCGESA-N. The full InChI is InChI=1S/C23H26O6S/c1-28-16-7-3-13(4-8-16)2-5-15-12-30-19-9-6-14(10-17(15)19)23-22(27)21(26)20(25)18(11-24)29-23/h3-4,6-10,12,18,20-27H,2,5,11H2,1H3/t18-,20-,21+,22-,23+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[2-(4-methoxyphenyl)ethyl]-1-benzothiophen-5-yl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[2-(4-methoxyphenyl)ethyl]-1-benzothiophen-5-yl]oxane-3,4,5-triol has a molecular weight of 430.52 g/mol, XLogP of 2.21, 6 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-[2-(4-methoxyphenyl)ethyl]-1-benzothiophen-5-yl]oxane-3,4,5-triol is sourced from PubChem (CID 58947999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).