(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]but-2-enoxy]oxane-3,4,5-triol

C17H30O11S — CID 53305805

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]but-2-enoxy]oxane-3,4,5-triol
SMILESCO[C@H]1O[C@H](CSC/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H30O11S/c1-25-16-14(23)13(22)11(20)9(28-16)7-29-5-3-2-4-26-17-15(24)12(21)10(19)8(6-18)27-17/h2-3,8-24H,4-7H2,1H3/b3-2+/t8-,9-,10-,11-,12+,13+,14-,15-,16+,17-/m1/s1
InChIKeyJQEVTTVOHXLFPO-VEDIZKEBSA-N
MW442.48 g/mol
LogP-3.45
Rot. Bonds9

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]but-2-enoxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]but-2-enoxy]oxane-3,4,5-triol (PubChem CID 53305805) has the molecular formula C17H30O11S and a molecular weight of 442.48 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]but-2-enoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]but-2-enoxy]oxane-3,4,5-triol
PubChem CID53305805
Molecular FormulaC17H30O11S
Molecular Weight442.48 g/mol
Exact Mass442.15
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]but-2-enoxy]oxane-3,4,5-triol
SMILESCO[C@H]1O[C@H](CSC/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H30O11S/c1-25-16-14(23)13(22)11(20)9(28-16)7-29-5-3-2-4-26-17-15(24)12(21)10(19)8(6-18)27-17/h2-3,8-24H,4-7H2,1H3/b3-2+/t8-,9-,10-,11-,12+,13+,14-,15-,16+,17-/m1/s1
InChIKeyJQEVTTVOHXLFPO-VEDIZKEBSA-N
XLogP-3.45
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500442.48
LogP ≤ 5-3.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]but-2-enoxy]oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89334759
(2R,3R,4S,5R,6R)-2-(hydroxy(113C)methyl)-6-methoxy(2,3-13C2)oxane-3,4,5-triol
CID 101247773
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 160867169
(2S,3S,4R,5R,6S,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 90760723
(3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 132769952
(6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89221036
(2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 101497446
(2R,4S,5S)-2-[(Z)-but-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 140652154
(2R,3R,4S,5S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12889250
(2R,3S,4R)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 11789546
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12889245
(2S,3S,4S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12042993

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]but-2-enoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]but-2-enoxy]oxane-3,4,5-triol (CID 53305805) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]but-2-enoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]but-2-enoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]but-2-enoxy]oxane-3,4,5-triol is CO[C@H]1O[C@H](CSC/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]but-2-enoxy]oxane-3,4,5-triol?
The InChIKey is JQEVTTVOHXLFPO-VEDIZKEBSA-N. The full InChI is InChI=1S/C17H30O11S/c1-25-16-14(23)13(22)11(20)9(28-16)7-29-5-3-2-4-26-17-15(24)12(21)10(19)8(6-18)27-17/h2-3,8-24H,4-7H2,1H3/b3-2+/t8-,9-,10-,11-,12+,13+,14-,15-,16+,17-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]but-2-enoxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]but-2-enoxy]oxane-3,4,5-triol has a molecular weight of 442.48 g/mol, XLogP of -3.45, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]but-2-enoxy]oxane-3,4,5-triol is sourced from PubChem (CID 53305805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).