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

C18H22O5S — CID 163888437

IUPAC(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[(3-methylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol
SMILESCc1ccsc1Cc1cccc([C@@H]2O[C@H](CO)[C@@H](O)C(O)[C@H]2O)c1
InChIInChI=1S/C18H22O5S/c1-10-5-6-24-14(10)8-11-3-2-4-12(7-11)18-17(22)16(21)15(20)13(9-19)23-18/h2-7,13,15-22H,8-9H2,1H3/t13-,15-,16?,17-,18+/m1/s1
InChIKeyPZLMROLWRCVBQX-CGCLCEIZSA-N
MW350.44 g/mol
LogP1.16
Rot. Bonds4

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

(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[(3-methylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol (PubChem CID 163888437) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[(3-methylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[(3-methylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol
PubChem CID163888437
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Name(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[(3-methylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol
SMILESCc1ccsc1Cc1cccc([C@@H]2O[C@H](CO)[C@@H](O)C(O)[C@H]2O)c1
InChIInChI=1S/C18H22O5S/c1-10-5-6-24-14(10)8-11-3-2-4-12(7-11)18-17(22)16(21)15(20)13(9-19)23-18/h2-7,13,15-22H,8-9H2,1H3/t13-,15-,16?,17-,18+/m1/s1
InChIKeyPZLMROLWRCVBQX-CGCLCEIZSA-N
XLogP1.16
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[(3-methylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol
CID 58843377
2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol
CID 123471125
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(4-phenoxyphenyl)methyl]phenyl]oxane-3,4,5-triol
CID 10127088
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(3-thiophen-2-ylphenyl)oxolane-3,4-diol
CID 24853935
(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)oxane-3,4,5-triol
CID 71731174
N-[4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]methanesulfonamide
CID 10173356
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-thiophen-3-yloxane-3,4,5-triol
CID 102451889
1-methyl-3-[[4-[[3-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]methyl]urea
CID 173468215
(2S,3R,4R,5S,6R)-2-[3-[2-(1-benzothiophen-2-yl)ethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58843545
3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzamide
CID 46875500
3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
CID 123618289

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[(3-methylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[(3-methylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol (CID 163888437) is (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[(3-methylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[(3-methylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[(3-methylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol is Cc1ccsc1Cc1cccc([C@@H]2O[C@H](CO)[C@@H](O)C(O)[C@H]2O)c1.
What is the InChIKey of (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[(3-methylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol?
The InChIKey is PZLMROLWRCVBQX-CGCLCEIZSA-N. The full InChI is InChI=1S/C18H22O5S/c1-10-5-6-24-14(10)8-11-3-2-4-12(7-11)18-17(22)16(21)15(20)13(9-19)23-18/h2-7,13,15-22H,8-9H2,1H3/t13-,15-,16?,17-,18+/m1/s1.
What are the key properties of (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[(3-methylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol?
(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[(3-methylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol has a molecular weight of 350.44 g/mol, XLogP of 1.16, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[(3-methylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 163888437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).