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

C14H24O12 — CID 121422592

IUPAC[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](O[C@H]2OC(CO)C(O)[C@@H](O)C2O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H24O12/c1-4(16)23-3-6-8(18)10(20)12(22)14(25-6)26-13-11(21)9(19)7(17)5(2-15)24-13/h5-15,17-22H,2-3H2,1H3/t5?,6?,7?,8-,9-,10+,11?,12?,13-,14-/m1/s1
InChIKeyGYATTZBAFLRLML-FTZIKXRISA-N
MW384.33 g/mol
LogP-4.83
Rot. Bonds5

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

[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 121422592) has the molecular formula C14H24O12 and a molecular weight of 384.33 g/mol. Its IUPAC name is [(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID121422592
Molecular FormulaC14H24O12
Molecular Weight384.33 g/mol
Exact Mass384.13
IUPAC Name[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](O[C@H]2OC(CO)C(O)[C@@H](O)C2O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H24O12/c1-4(16)23-3-6-8(18)10(20)12(22)14(25-6)26-13-11(21)9(19)7(17)5(2-15)24-13/h5-15,17-22H,2-3H2,1H3/t5?,6?,7?,8-,9-,10+,11?,12?,13-,14-/m1/s1
InChIKeyGYATTZBAFLRLML-FTZIKXRISA-N
XLogP-4.83
TPSA195.60 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500384.33
LogP ≤ 5-4.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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

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Related Compounds

[(3S,6S)-5-[(2S,5S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methyl acetate
CID 154009903
[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate
CID 160564439
[(3R,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 121290489
[(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 70987499
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 54180904
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(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) is [(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](O[C@H]2OC(CO)C(O)[C@@H](O)C2O)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is GYATTZBAFLRLML-FTZIKXRISA-N. The full InChI is InChI=1S/C14H24O12/c1-4(16)23-3-6-8(18)10(20)12(22)14(25-6)26-13-11(21)9(19)7(17)5(2-15)24-13/h5-15,17-22H,2-3H2,1H3/t5?,6?,7?,8-,9-,10+,11?,12?,13-,14-/m1/s1.
What are the key properties of [(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 384.33 g/mol, XLogP of -4.83, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 121422592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).