(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-[(4-thiophen-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol

C23H24O6S — CID 154638806

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-[(4-thiophen-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cc3ccc(-c4cccs4)cc3)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H24O6S/c24-12-18-20(26)21(27)22(28)23(29-18)16-8-5-14(11-17(16)25)10-13-3-6-15(7-4-13)19-2-1-9-30-19/h1-9,11,18,20-28H,10,12H2/t18-,20-,21+,22-,23+/m1/s1
InChIKeyZDVSUWHZPOCHOW-IFPLKCGESA-N
MW428.51 g/mol
LogP2.23
Rot. Bonds5

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-[(4-thiophen-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-[(4-thiophen-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol (PubChem CID 154638806) has the molecular formula C23H24O6S and a molecular weight of 428.51 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-[(4-thiophen-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-[(4-thiophen-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol
PubChem CID154638806
Molecular FormulaC23H24O6S
Molecular Weight428.51 g/mol
Exact Mass428.13
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-[(4-thiophen-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cc3ccc(-c4cccs4)cc3)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H24O6S/c24-12-18-20(26)21(27)22(28)23(29-18)16-8-5-14(11-17(16)25)10-13-3-6-15(7-4-13)19-2-1-9-30-19/h1-9,11,18,20-28H,10,12H2/t18-,20-,21+,22-,23+/m1/s1
InChIKeyZDVSUWHZPOCHOW-IFPLKCGESA-N
XLogP2.23
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(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-[2-hydroxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol
CID 58843593
(3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10475978
calcium;bis((2S,3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol);bis(4-(azulen-2-ylmethyl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenolate)
CID 172726105
(2R,3R,4S,5S,6R)-2-[4-(1-benzothiophen-5-ylmethyl)thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58843543
(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[(3-methylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol
CID 163888437
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol
CID 58843377
(2S,3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;ethane;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]oxane-3,4,5-triol
CID 160697874
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(6-thiophen-2-yl-3-pyridinyl)oxolane-3,4-diol
CID 53474730
2-(hydroxymethyl)-6-[4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123302128
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]phenyl]oxane-3,4,5-triol
CID 154638816
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-hydroxy-3-[(5-phenyl-1,3-thiazol-2-yl)methyl]naphthalen-1-yl]oxane-3,4,5-triol
CID 54769310

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-[(4-thiophen-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-[(4-thiophen-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol (CID 154638806) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-[(4-thiophen-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-[(4-thiophen-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-[(4-thiophen-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(Cc3ccc(-c4cccs4)cc3)cc2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-[(4-thiophen-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol?
The InChIKey is ZDVSUWHZPOCHOW-IFPLKCGESA-N. The full InChI is InChI=1S/C23H24O6S/c24-12-18-20(26)21(27)22(28)23(29-18)16-8-5-14(11-17(16)25)10-13-3-6-15(7-4-13)19-2-1-9-30-19/h1-9,11,18,20-28H,10,12H2/t18-,20-,21+,22-,23+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-[(4-thiophen-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-[(4-thiophen-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol has a molecular weight of 428.51 g/mol, XLogP of 2.23, 5 rotatable bonds, 5 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-[2-hydroxy-4-[(4-thiophen-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 154638806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).