[(2R,3R,4S,5S)-2,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate

C13H22O10 — CID 91849316

IUPAC[(2R,3R,4S,5S)-2,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)OC[C@@H]1O
InChIInChI=1S/C13H22O10/c1-4-7(16)8(17)9(18)13(21-4)23-11-10(22-5(2)14)6(15)3-20-12(11)19/h4,6-13,15-19H,3H2,1-2H3/t4-,6-,7-,8+,9+,10-,11+,12+,13-/m0/s1
InChIKeyOLTRHIQRFPZLKN-NDZNNFEWSA-N
MW338.31 g/mol
LogP-3.16
Rot. Bonds3

About [(2R,3R,4S,5S)-2,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate

[(2R,3R,4S,5S)-2,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate (PubChem CID 91849316) has the molecular formula C13H22O10 and a molecular weight of 338.31 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-2,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-2,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate
PubChem CID91849316
Molecular FormulaC13H22O10
Molecular Weight338.31 g/mol
Exact Mass338.12
IUPAC Name[(2R,3R,4S,5S)-2,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)OC[C@@H]1O
InChIInChI=1S/C13H22O10/c1-4-7(16)8(17)9(18)13(21-4)23-11-10(22-5(2)14)6(15)3-20-12(11)19/h4,6-13,15-19H,3H2,1-2H3/t4-,6-,7-,8+,9+,10-,11+,12+,13-/m0/s1
InChIKeyOLTRHIQRFPZLKN-NDZNNFEWSA-N
XLogP-3.16
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 5-3.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [(2R,3R,4S,5S)-2,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-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-4,6-dihydroxy-2-methyloxan-3-yl] acetate
CID 91853860
[(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
[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 91854839
(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5S)-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 54220303
(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R)-3,5-dihydroxy-2-methoxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 10924935
[(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
[(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,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl] acetate
CID 21307891
(2S,3R,4S,5R,6R)-2-[(3R,4R,5S,6S)-2,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 91858037
(2R,3R,4S,5R,6R)-6-methyl-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2,4,5-triol
CID 91860100
(3R,4R,5R,6S)-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2,4,5-triol
CID 91848231
[(2R,3S,4R)-4-hydroxy-2-methyloxolan-3-yl] acetate
CID 56963742

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-2,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S)-2,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate (CID 91849316) is [(2R,3R,4S,5S)-2,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-2,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S)-2,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate is CC(=O)O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)OC[C@@H]1O.
What is the InChIKey of [(2R,3R,4S,5S)-2,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate?
The InChIKey is OLTRHIQRFPZLKN-NDZNNFEWSA-N. The full InChI is InChI=1S/C13H22O10/c1-4-7(16)8(17)9(18)13(21-4)23-11-10(22-5(2)14)6(15)3-20-12(11)19/h4,6-13,15-19H,3H2,1-2H3/t4-,6-,7-,8+,9+,10-,11+,12+,13-/m0/s1.
What are the key properties of [(2R,3R,4S,5S)-2,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate?
[(2R,3R,4S,5S)-2,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate has a molecular weight of 338.31 g/mol, XLogP of -3.16, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-2,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate is sourced from PubChem (CID 91849316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).