(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[(4-hydroxyphenyl)methyl]-5-methylthiophen-2-yl]oxane-3,4,5-triol

C18H22O6S — CID 56677009

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[(4-hydroxyphenyl)methyl]-5-methylthiophen-2-yl]oxane-3,4,5-triol
SMILESCc1sc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(O)cc1
InChIInChI=1S/C18H22O6S/c1-9-11(6-10-2-4-12(20)5-3-10)7-14(25-9)18-17(23)16(22)15(21)13(8-19)24-18/h2-5,7,13,15-23H,6,8H2,1H3/t13-,15-,16+,17-,18+/m1/s1
InChIKeyUPYQSAFSUDDQJN-LHKMKVQPSA-N
MW366.44 g/mol
LogP0.87
Rot. Bonds4

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[(4-hydroxyphenyl)methyl]-5-methylthiophen-2-yl]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[(4-hydroxyphenyl)methyl]-5-methylthiophen-2-yl]oxane-3,4,5-triol (PubChem CID 56677009) has the molecular formula C18H22O6S and a molecular weight of 366.44 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[(4-hydroxyphenyl)methyl]-5-methylthiophen-2-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[(4-hydroxyphenyl)methyl]-5-methylthiophen-2-yl]oxane-3,4,5-triol
PubChem CID56677009
Molecular FormulaC18H22O6S
Molecular Weight366.44 g/mol
Exact Mass366.11
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[(4-hydroxyphenyl)methyl]-5-methylthiophen-2-yl]oxane-3,4,5-triol
SMILESCc1sc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(O)cc1
InChIInChI=1S/C18H22O6S/c1-9-11(6-10-2-4-12(20)5-3-10)7-14(25-9)18-17(23)16(22)15(21)13(8-19)24-18/h2-5,7,13,15-23H,6,8H2,1H3/t13-,15-,16+,17-,18+/m1/s1
InChIKeyUPYQSAFSUDDQJN-LHKMKVQPSA-N
XLogP0.87
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 50.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 10070513
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10431214
(2R,3R,4S,5S,6R)-2-[4-[(4-ethoxyphenyl)methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54597683
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-5-[(4-methylphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol
CID 56659854
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(oxolan-3-yloxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56663408
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56663480
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56663481
(2R,3R,4S,5S,6R)-2-(5-(4-ethylbenzyl)-3-methoxy-4-methylthiophen-2-yl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 56666748
(2R,3R,4S,5S,6R)-2-[4-[(4-but-2-ynoxyphenyl)methyl]-5-chlorothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56666838
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-propan-2-yloxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56666839
(2R,3R,4S,5S,6R)-2-[5-[(4-tert-butylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56670174

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[(4-hydroxyphenyl)methyl]-5-methylthiophen-2-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[(4-hydroxyphenyl)methyl]-5-methylthiophen-2-yl]oxane-3,4,5-triol (CID 56677009) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[(4-hydroxyphenyl)methyl]-5-methylthiophen-2-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[(4-hydroxyphenyl)methyl]-5-methylthiophen-2-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[(4-hydroxyphenyl)methyl]-5-methylthiophen-2-yl]oxane-3,4,5-triol is Cc1sc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(O)cc1.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[(4-hydroxyphenyl)methyl]-5-methylthiophen-2-yl]oxane-3,4,5-triol?
The InChIKey is UPYQSAFSUDDQJN-LHKMKVQPSA-N. The full InChI is InChI=1S/C18H22O6S/c1-9-11(6-10-2-4-12(20)5-3-10)7-14(25-9)18-17(23)16(22)15(21)13(8-19)24-18/h2-5,7,13,15-23H,6,8H2,1H3/t13-,15-,16+,17-,18+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[(4-hydroxyphenyl)methyl]-5-methylthiophen-2-yl]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[(4-hydroxyphenyl)methyl]-5-methylthiophen-2-yl]oxane-3,4,5-triol has a molecular weight of 366.44 g/mol, XLogP of 0.87, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[(4-hydroxyphenyl)methyl]-5-methylthiophen-2-yl]oxane-3,4,5-triol is sourced from PubChem (CID 56677009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).