(2R,4S,5R)-2-[(3S,4R,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5R)-2-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-2-methyloxan-3-yl]peroxy-6-(hydroxymethyl)oxane-3,4,5-triol

C28H52O21 — CID 161281782

IUPAC(2R,4S,5R)-2-[(3S,4R,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5R)-2-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-2-methyloxan-3-yl]peroxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCO[C@@H]1C(O)[C@@H](C)OC(CO)[C@@H]1O[C@H]1OC(CO)[C@H](O)[C@H](O)C1O.CO[C@@H]1C(OO[C@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@@H](C)OC(CO)[C@@H]1O
InChIInChI=1S/C14H26O11.C14H26O10/c1-5-12(13(21-2)9(18)7(4-16)22-5)24-25-14-11(20)10(19)8(17)6(3-15)23-14;1-5-8(17)13(21-2)12(7(4-16)22-5)24-14-11(20)10(19)9(18)6(3-15)23-14/h5-20H,3-4H2,1-2H3;5-20H,3-4H2,1-2H3/t5-,6?,7?,8+,9+,10+,11?,12?,13+,14-;5-,6?,7?,8?,9+,10+,11?,12+,13-,14-/m11/s1
InChIKeyVFEMQNPIQHXBRO-RVIPCBHNSA-N
MW724.70 g/mol
LogP-7.41
Rot. Bonds11

About (2R,4S,5R)-2-[(3S,4R,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5R)-2-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-2-methyloxan-3-yl]peroxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,4S,5R)-2-[(3S,4R,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5R)-2-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-2-methyloxan-3-yl]peroxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 161281782) has the molecular formula C28H52O21 and a molecular weight of 724.70 g/mol. Its IUPAC name is (2R,4S,5R)-2-[(3S,4R,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5R)-2-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-2-methyloxan-3-yl]peroxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,4S,5R)-2-[(3S,4R,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5R)-2-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-2-methyloxan-3-yl]peroxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID161281782
Molecular FormulaC28H52O21
Molecular Weight724.70 g/mol
Exact Mass724.30
IUPAC Name(2R,4S,5R)-2-[(3S,4R,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5R)-2-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-2-methyloxan-3-yl]peroxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCO[C@@H]1C(O)[C@@H](C)OC(CO)[C@@H]1O[C@H]1OC(CO)[C@H](O)[C@H](O)C1O.CO[C@@H]1C(OO[C@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@@H](C)OC(CO)[C@@H]1O
InChIInChI=1S/C14H26O11.C14H26O10/c1-5-12(13(21-2)9(18)7(4-16)22-5)24-25-14-11(20)10(19)8(17)6(3-15)23-14;1-5-8(17)13(21-2)12(7(4-16)22-5)24-14-11(20)10(19)9(18)6(3-15)23-14/h5-20H,3-4H2,1-2H3;5-20H,3-4H2,1-2H3/t5-,6?,7?,8+,9+,10+,11?,12?,13+,14-;5-,6?,7?,8?,9+,10+,11?,12+,13-,14-/m11/s1
InChIKeyVFEMQNPIQHXBRO-RVIPCBHNSA-N
XLogP-7.41
TPSA325.83 Ų
H-Bond Donors12
H-Bond Acceptors21
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.70
LogP ≤ 5-7.41
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (2R,4S,5R)-2-[(3S,4R,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5R)-2-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-2-methyloxan-3-yl]peroxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,4S,5R)-2-[(3S,4R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162453128
4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol
CID 59916946
(4R,5R,6R)-4-[(2R,3S,4R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol
CID 174061562
(2S,4S,5S)-2-[(2S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 90181512
(3R,4R,5R)-2-[(2R,3R,4S)-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 166754094
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5,6-dihydroxy-4-methoxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91849917
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-5,6-dihydroxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91845480
(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R)-5,6-dihydroxy-2-(hydroxymethyl)-4-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91849397
(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 90276864
(2S,3S,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-methoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 101073919
(2S,3S,4R,5S,6S)-2-[(2R,3S,4R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 100925617
(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5S,6S)-5-hydroxy-2-methoxy-6-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11443448

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-[(3S,4R,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5R)-2-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-2-methyloxan-3-yl]peroxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,4S,5R)-2-[(3S,4R,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5R)-2-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-2-methyloxan-3-yl]peroxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 161281782) is (2R,4S,5R)-2-[(3S,4R,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5R)-2-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-2-methyloxan-3-yl]peroxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,4S,5R)-2-[(3S,4R,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5R)-2-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-2-methyloxan-3-yl]peroxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,4S,5R)-2-[(3S,4R,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5R)-2-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-2-methyloxan-3-yl]peroxy-6-(hydroxymethyl)oxane-3,4,5-triol is CO[C@@H]1C(O)[C@@H](C)OC(CO)[C@@H]1O[C@H]1OC(CO)[C@H](O)[C@H](O)C1O.CO[C@@H]1C(OO[C@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@@H](C)OC(CO)[C@@H]1O.
What is the InChIKey of (2R,4S,5R)-2-[(3S,4R,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5R)-2-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-2-methyloxan-3-yl]peroxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VFEMQNPIQHXBRO-RVIPCBHNSA-N. The full InChI is InChI=1S/C14H26O11.C14H26O10/c1-5-12(13(21-2)9(18)7(4-16)22-5)24-25-14-11(20)10(19)8(17)6(3-15)23-14;1-5-8(17)13(21-2)12(7(4-16)22-5)24-14-11(20)10(19)9(18)6(3-15)23-14/h5-20H,3-4H2,1-2H3;5-20H,3-4H2,1-2H3/t5-,6?,7?,8+,9+,10+,11?,12?,13+,14-;5-,6?,7?,8?,9+,10+,11?,12+,13-,14-/m11/s1.
What are the key properties of (2R,4S,5R)-2-[(3S,4R,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5R)-2-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-2-methyloxan-3-yl]peroxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,4S,5R)-2-[(3S,4R,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5R)-2-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-2-methyloxan-3-yl]peroxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 724.70 g/mol, XLogP of -7.41, 11 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-[(3S,4R,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5R)-2-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-2-methyloxan-3-yl]peroxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 161281782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).