[(3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxan-3-yl] acetate

C18H30O15 — CID 91845298

IUPAC[(3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1C(O)OC[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H30O15/c1-5(20)30-15-13(7(22)4-28-16(15)27)32-18-14(11(25)10(24)8(2-19)31-18)33-17-12(26)9(23)6(21)3-29-17/h6-19,21-27H,2-4H2,1H3/t6-,7+,8-,9+,10-,11+,12-,13+,14-,15-,16?,17+,18+/m1/s1
InChIKeyTZRDMYVWHSCEBX-JMMFBPHSSA-N
MW486.42 g/mol
LogP-5.72
Rot. Bonds6

About [(3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxan-3-yl] acetate

[(3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxan-3-yl] acetate (PubChem CID 91845298) has the molecular formula C18H30O15 and a molecular weight of 486.42 g/mol. Its IUPAC name is [(3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxan-3-yl] acetate
PubChem CID91845298
Molecular FormulaC18H30O15
Molecular Weight486.42 g/mol
Exact Mass486.16
IUPAC Name[(3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1C(O)OC[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H30O15/c1-5(20)30-15-13(7(22)4-28-16(15)27)32-18-14(11(25)10(24)8(2-19)31-18)33-17-12(26)9(23)6(21)3-29-17/h6-19,21-27H,2-4H2,1H3/t6-,7+,8-,9+,10-,11+,12-,13+,14-,15-,16?,17+,18+/m1/s1
InChIKeyTZRDMYVWHSCEBX-JMMFBPHSSA-N
XLogP-5.72
TPSA234.29 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500486.42
LogP ≤ 5-5.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze [(3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 91856165
(3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxane-2,4,5-triol
CID 91846412
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
CID 174643366
[(2R,3S,4R,5R,6S)-3-acetyloxy-6-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate
CID 91859620
(3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2,4,5-triol
CID 52921646
N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91859337
(2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S,3S,4R,5R)-2,4,5-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 162845400
(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
CID 10486346
[(2R,4R,5S)-2-[(3S,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
CID 71217101
[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5S)-2,3,5-trihydroxyoxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate
CID 91845900
(3R,4R,5R)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyoxane-2,3,4-triol
CID 102024654
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S,3S,4R,5R)-2,3,5-trihydroxyoxan-4-yl]oxyoxane-3,4,5-triol
CID 93234247

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxan-3-yl] acetate (CID 91845298) is [(3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxan-3-yl] acetate is CC(=O)O[C@H]1C(O)OC[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxan-3-yl] acetate?
The InChIKey is TZRDMYVWHSCEBX-JMMFBPHSSA-N. The full InChI is InChI=1S/C18H30O15/c1-5(20)30-15-13(7(22)4-28-16(15)27)32-18-14(11(25)10(24)8(2-19)31-18)33-17-12(26)9(23)6(21)3-29-17/h6-19,21-27H,2-4H2,1H3/t6-,7+,8-,9+,10-,11+,12-,13+,14-,15-,16?,17+,18+/m1/s1.
What are the key properties of [(3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxan-3-yl] acetate?
[(3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxan-3-yl] acetate has a molecular weight of 486.42 g/mol, XLogP of -5.72, 6 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxan-3-yl] acetate is sourced from PubChem (CID 91845298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).