(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(2S,5R)-5-[(4S)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]propan-2-yloxy]oxane-3,4,5-triol

C21H36O8 — CID 162923112

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(2S,5R)-5-[(4S)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]propan-2-yloxy]oxane-3,4,5-triol
SMILESC=C[C@@](C)(O)CC=C[C@@]1(C)CC[C@@H](C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1
InChIInChI=1S/C21H36O8/c1-6-20(4,26)9-7-10-21(5)11-8-14(28-21)19(2,3)29-18-17(25)16(24)15(23)13(12-22)27-18/h6-7,10,13-18,22-26H,1,8-9,11-12H2,2-5H3/t13-,14+,15-,16+,17-,18+,20-,21+/m1/s1
InChIKeyUBWUZHMCADSLDT-OVRLBIBNSA-N
MW416.51 g/mol
LogP0.40
Rot. Bonds8

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(2S,5R)-5-[(4S)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]propan-2-yloxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(2S,5R)-5-[(4S)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]propan-2-yloxy]oxane-3,4,5-triol (PubChem CID 162923112) has the molecular formula C21H36O8 and a molecular weight of 416.51 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(2S,5R)-5-[(4S)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]propan-2-yloxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(2S,5R)-5-[(4S)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]propan-2-yloxy]oxane-3,4,5-triol
PubChem CID162923112
Molecular FormulaC21H36O8
Molecular Weight416.51 g/mol
Exact Mass416.24
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(2S,5R)-5-[(4S)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]propan-2-yloxy]oxane-3,4,5-triol
SMILESC=C[C@@](C)(O)CC=C[C@@]1(C)CC[C@@H](C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1
InChIInChI=1S/C21H36O8/c1-6-20(4,26)9-7-10-21(5)11-8-14(28-21)19(2,3)29-18-17(25)16(24)15(23)13(12-22)27-18/h6-7,10,13-18,22-26H,1,8-9,11-12H2,2-5H3/t13-,14+,15-,16+,17-,18+,20-,21+/m1/s1
InChIKeyUBWUZHMCADSLDT-OVRLBIBNSA-N
XLogP0.40
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(2S,5R)-5-[(4S)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]propan-2-yloxy]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(2S,5R)-5-[(4S)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]propan-2-yloxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(2S,5R)-5-[(4S)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]propan-2-yloxy]oxane-3,4,5-triol (CID 162923112) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(2S,5R)-5-[(4S)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]propan-2-yloxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(2S,5R)-5-[(4S)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]propan-2-yloxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(2S,5R)-5-[(4S)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]propan-2-yloxy]oxane-3,4,5-triol is C=C[C@@](C)(O)CC=C[C@@]1(C)CC[C@@H](C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(2S,5R)-5-[(4S)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]propan-2-yloxy]oxane-3,4,5-triol?
The InChIKey is UBWUZHMCADSLDT-OVRLBIBNSA-N. The full InChI is InChI=1S/C21H36O8/c1-6-20(4,26)9-7-10-21(5)11-8-14(28-21)19(2,3)29-18-17(25)16(24)15(23)13(12-22)27-18/h6-7,10,13-18,22-26H,1,8-9,11-12H2,2-5H3/t13-,14+,15-,16+,17-,18+,20-,21+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(2S,5R)-5-[(4S)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]propan-2-yloxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(2S,5R)-5-[(4S)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]propan-2-yloxy]oxane-3,4,5-triol has a molecular weight of 416.51 g/mol, XLogP of 0.40, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(2S,5R)-5-[(4S)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]propan-2-yloxy]oxane-3,4,5-triol is sourced from PubChem (CID 162923112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).