(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5S,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol

C18H26O8S — CID 45101443

IUPAC(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5S,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](S[C@@H]2CO[C@@H](OCc3ccccc3)[C@@H](O)C2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H26O8S/c19-7-13-14(21)15(22)16(23)18(26-13)27-11-6-12(20)17(25-9-11)24-8-10-4-2-1-3-5-10/h1-5,11-23H,6-9H2/t11-,12-,13+,14-,15-,16+,17+,18-/m0/s1
InChIKeyXCAXFAYZOFLGOH-MWVUGINQSA-N
MW402.47 g/mol
LogP-0.79
Rot. Bonds6

About (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5S,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5S,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol (PubChem CID 45101443) has the molecular formula C18H26O8S and a molecular weight of 402.47 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5S,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5S,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol
PubChem CID45101443
Molecular FormulaC18H26O8S
Molecular Weight402.47 g/mol
Exact Mass402.13
IUPAC Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5S,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](S[C@@H]2CO[C@@H](OCc3ccccc3)[C@@H](O)C2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H26O8S/c19-7-13-14(21)15(22)16(23)18(26-13)27-11-6-12(20)17(25-9-11)24-8-10-4-2-1-3-5-10/h1-5,11-23H,6-9H2/t11-,12-,13+,14-,15-,16+,17+,18-/m0/s1
InChIKeyXCAXFAYZOFLGOH-MWVUGINQSA-N
XLogP-0.79
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 5-0.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5S,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5S,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5S,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol (CID 45101443) is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5S,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5S,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5S,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol is OC[C@H]1O[C@@H](S[C@@H]2CO[C@@H](OCc3ccccc3)[C@@H](O)C2)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5S,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol?
The InChIKey is XCAXFAYZOFLGOH-MWVUGINQSA-N. The full InChI is InChI=1S/C18H26O8S/c19-7-13-14(21)15(22)16(23)18(26-13)27-11-6-12(20)17(25-9-11)24-8-10-4-2-1-3-5-10/h1-5,11-23H,6-9H2/t11-,12-,13+,14-,15-,16+,17+,18-/m0/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5S,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol?
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5S,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol has a molecular weight of 402.47 g/mol, XLogP of -0.79, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5S,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol is sourced from PubChem (CID 45101443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).