(2S,4S,5R)-2-[[(3R,4S,6S)-6-[[(2S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C22H40O16 — CID 59782475

IUPAC(2S,4S,5R)-2-[[(3R,4S,6S)-6-[[(2S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1O[C@@H](COC[C@H]2C(CO)O[C@@H](COC[C@]3(CO)O[C@@H](CO)[C@@H](O)C3O)C(O)[C@H]2O)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H40O16/c23-1-10-9(4-34-5-13-18(30)20(32)16(28)11(2-24)37-13)15(27)17(29)14(36-10)6-35-8-22(7-26)21(33)19(31)12(3-25)38-22/h9-21,23-33H,1-8H2/t9-,10?,11?,12-,13-,14-,15-,16-,17?,18?,19+,20-,21?,22-/m0/s1
InChIKeyCHRHKKUBKLMDMY-RIRAPZDGSA-N
MW560.55 g/mol
LogP-7.20
Rot. Bonds12

About (2S,4S,5R)-2-[[(3R,4S,6S)-6-[[(2S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,4S,5R)-2-[[(3R,4S,6S)-6-[[(2S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 59782475) has the molecular formula C22H40O16 and a molecular weight of 560.55 g/mol. Its IUPAC name is (2S,4S,5R)-2-[[(3R,4S,6S)-6-[[(2S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,4S,5R)-2-[[(3R,4S,6S)-6-[[(2S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID59782475
Molecular FormulaC22H40O16
Molecular Weight560.55 g/mol
Exact Mass560.23
IUPAC Name(2S,4S,5R)-2-[[(3R,4S,6S)-6-[[(2S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1O[C@@H](COC[C@H]2C(CO)O[C@@H](COC[C@]3(CO)O[C@@H](CO)[C@@H](O)C3O)C(O)[C@H]2O)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H40O16/c23-1-10-9(4-34-5-13-18(30)20(32)16(28)11(2-24)37-13)15(27)17(29)14(36-10)6-35-8-22(7-26)21(33)19(31)12(3-25)38-22/h9-21,23-33H,1-8H2/t9-,10?,11?,12-,13-,14-,15-,16-,17?,18?,19+,20-,21?,22-/m0/s1
InChIKeyCHRHKKUBKLMDMY-RIRAPZDGSA-N
XLogP-7.20
TPSA268.68 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500560.55
LogP ≤ 5-7.20
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Analyze (2S,4S,5R)-2-[[(3R,4S,6S)-6-[[(2S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

2-[[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 20607164
(2R,4R,5S)-2-[[(2R,4R,5R)-2-[[(2R,4R,5R)-2-[[(2R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 164831265
(2R,4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(2R,4R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(2R,4R,5S)-6-(hydroxymethyl)-5-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxane-2,3,4-triol
CID 160641799
[(2R,4R,5S)-2-[[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 70862749
(1R,2R,4R)-4-[[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol;(3S,6R)-2-(hydroxymethyl)-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxane-3,4,5-triol;(3R,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;(3S,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 158764070
(1R,2R,4R)-4-[[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 90897149
(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 129087463
2-[[(5S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139318864
(2R,4S,5S)-2-[[(3S,4S,6R)-6-[[(3S,4S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 122542967
[(2R,3S,4R,5R,6R)-6-[[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
CID 10369399
(2R,4S,5S)-2-[[(2S,3R,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-5-chloro-6-(hydroxymethyl)oxane-3,4-diol
CID 88973228
(2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol;(2S,4R,5S)-2-[[(3S,4R,6S)-6-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol
CID 161244122

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-[[(3R,4S,6S)-6-[[(2S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,4S,5R)-2-[[(3R,4S,6S)-6-[[(2S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 59782475) is (2S,4S,5R)-2-[[(3R,4S,6S)-6-[[(2S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,4S,5R)-2-[[(3R,4S,6S)-6-[[(2S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,4S,5R)-2-[[(3R,4S,6S)-6-[[(2S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1O[C@@H](COC[C@H]2C(CO)O[C@@H](COC[C@]3(CO)O[C@@H](CO)[C@@H](O)C3O)C(O)[C@H]2O)C(O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,4S,5R)-2-[[(3R,4S,6S)-6-[[(2S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is CHRHKKUBKLMDMY-RIRAPZDGSA-N. The full InChI is InChI=1S/C22H40O16/c23-1-10-9(4-34-5-13-18(30)20(32)16(28)11(2-24)37-13)15(27)17(29)14(36-10)6-35-8-22(7-26)21(33)19(31)12(3-25)38-22/h9-21,23-33H,1-8H2/t9-,10?,11?,12-,13-,14-,15-,16-,17?,18?,19+,20-,21?,22-/m0/s1.
What are the key properties of (2S,4S,5R)-2-[[(3R,4S,6S)-6-[[(2S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,4S,5R)-2-[[(3R,4S,6S)-6-[[(2S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 560.55 g/mol, XLogP of -7.20, 12 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-2-[[(3R,4S,6S)-6-[[(2S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 59782475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).