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

C14H24O11 — CID 91861529

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H24O11/c1-4-7(16)12(11(20)13(21)23-4)25-14-10(19)9(18)8(17)6(24-14)3-22-5(2)15/h4,6-14,16-21H,3H2,1-2H3/t4-,6+,7-,8-,9-,10+,11+,12+,13+,14-/m0/s1
InChIKeyJSEWJBZIPAVRPN-ALHSJGLPSA-N
MW368.34 g/mol
LogP-3.80
Rot. Bonds4

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

[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 91861529) has the molecular formula C14H24O11 and a molecular weight of 368.34 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]methyl acetate
PubChem CID91861529
Molecular FormulaC14H24O11
Molecular Weight368.34 g/mol
Exact Mass368.13
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H24O11/c1-4-7(16)12(11(20)13(21)23-4)25-14-10(19)9(18)8(17)6(24-14)3-22-5(2)15/h4,6-14,16-21H,3H2,1-2H3/t4-,6+,7-,8-,9-,10+,11+,12+,13+,14-/m0/s1
InChIKeyJSEWJBZIPAVRPN-ALHSJGLPSA-N
XLogP-3.80
TPSA175.37 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500368.34
LogP ≤ 5-3.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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

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Related Compounds

[(3R,5S,6S)-6-[(3S,5S)-2-(acetyloxymethyl)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 121421593
[(2R,3S,4S,5R)-3,4,6-trihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 91851215
[(3S,6S)-5-[(2S,5S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methyl acetate
CID 154009903
(3R,4R,5S,6S)-6-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
CID 91854437
[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 121422592
[6-[2-(acetyloxymethyl)-6-amino-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 123246097
[(3S,6S)-6-[(2R,5S)-6-(acetyloxymethyl)-4,5-dihydroxy-2-propan-2-yloxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 174148563
[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate
CID 91846677
6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2,3,5-triol
CID 12903214
[(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
4-[6-(acetyloxymethyl)-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]butyl acetate
CID 123519438
[(3R,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 121290489

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]methyl acetate (CID 91861529) is [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is JSEWJBZIPAVRPN-ALHSJGLPSA-N. The full InChI is InChI=1S/C14H24O11/c1-4-7(16)12(11(20)13(21)23-4)25-14-10(19)9(18)8(17)6(24-14)3-22-5(2)15/h4,6-14,16-21H,3H2,1-2H3/t4-,6+,7-,8-,9-,10+,11+,12+,13+,14-/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 368.34 g/mol, XLogP of -3.80, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 91861529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).