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

C15H26O12 — CID 174030292

IUPAC[(6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1(CO)CC(O)C(O)[C@@H](O[C@H]2OC(CO)[C@@H](O)C(O)C2O)O1
InChIInChI=1S/C15H26O12/c1-6(18)24-5-15(4-17)2-7(19)9(20)14(27-15)26-13-12(23)11(22)10(21)8(3-16)25-13/h7-14,16-17,19-23H,2-5H2,1H3/t7?,8?,9?,10-,11?,12?,13-,14+,15?/m1/s1
InChIKeyONRNWYMWNDFVBQ-PVLBVHTKSA-N
MW398.36 g/mol
LogP-4.43
Rot. Bonds6

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

[(6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 174030292) has the molecular formula C15H26O12 and a molecular weight of 398.36 g/mol. Its IUPAC name is [(6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID174030292
Molecular FormulaC15H26O12
Molecular Weight398.36 g/mol
Exact Mass398.14
IUPAC Name[(6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1(CO)CC(O)C(O)[C@@H](O[C@H]2OC(CO)[C@@H](O)C(O)C2O)O1
InChIInChI=1S/C15H26O12/c1-6(18)24-5-15(4-17)2-7(19)9(20)14(27-15)26-13-12(23)11(22)10(21)8(3-16)25-13/h7-14,16-17,19-23H,2-5H2,1H3/t7?,8?,9?,10-,11?,12?,13-,14+,15?/m1/s1
InChIKeyONRNWYMWNDFVBQ-PVLBVHTKSA-N
XLogP-4.43
TPSA195.60 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500398.36
LogP ≤ 5-4.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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Related Compounds

[(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
(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
acetic acid;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 162312820
acetic acid;2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 21287822
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;dihydrate
CID 53393673
(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

Frequently Asked Questions

What is the IUPAC name of [(6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 174030292) is [(6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OCC1(CO)CC(O)C(O)[C@@H](O[C@H]2OC(CO)[C@@H](O)C(O)C2O)O1.
What is the InChIKey of [(6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is ONRNWYMWNDFVBQ-PVLBVHTKSA-N. The full InChI is InChI=1S/C15H26O12/c1-6(18)24-5-15(4-17)2-7(19)9(20)14(27-15)26-13-12(23)11(22)10(21)8(3-16)25-13/h7-14,16-17,19-23H,2-5H2,1H3/t7?,8?,9?,10-,11?,12?,13-,14+,15?/m1/s1.
What are the key properties of [(6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
[(6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 398.36 g/mol, XLogP of -4.43, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 174030292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).