[(3R,5S,6S)-6-[(3S,5S)-2-(acetyloxymethyl)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

C17H28O12 — CID 121421593

IUPAC[(3R,5S,6S)-6-[(3S,5S)-2-(acetyloxymethyl)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](O[C@@H]2C(COC(C)=O)OC(C)[C@@H](O)C2O)[C@@H](O)C(O)[C@H]1O
InChIInChI=1S/C17H28O12/c1-6-11(20)14(23)16(10(27-6)5-26-8(3)19)29-17-15(24)13(22)12(21)9(28-17)4-25-7(2)18/h6,9-17,20-24H,4-5H2,1-3H3/t6?,9?,10?,11-,12+,13?,14?,15+,16-,17+/m1/s1
InChIKeyBDZWOVLRILTMKV-FCCQPSLUSA-N
MW424.40 g/mol
LogP-3.19
Rot. Bonds6

About [(3R,5S,6S)-6-[(3S,5S)-2-(acetyloxymethyl)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[(3R,5S,6S)-6-[(3S,5S)-2-(acetyloxymethyl)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 121421593) has the molecular formula C17H28O12 and a molecular weight of 424.40 g/mol. Its IUPAC name is [(3R,5S,6S)-6-[(3S,5S)-2-(acetyloxymethyl)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,5S,6S)-6-[(3S,5S)-2-(acetyloxymethyl)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID121421593
Molecular FormulaC17H28O12
Molecular Weight424.40 g/mol
Exact Mass424.16
IUPAC Name[(3R,5S,6S)-6-[(3S,5S)-2-(acetyloxymethyl)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](O[C@@H]2C(COC(C)=O)OC(C)[C@@H](O)C2O)[C@@H](O)C(O)[C@H]1O
InChIInChI=1S/C17H28O12/c1-6-11(20)14(23)16(10(27-6)5-26-8(3)19)29-17-15(24)13(22)12(21)9(28-17)4-25-7(2)18/h6,9-17,20-24H,4-5H2,1-3H3/t6?,9?,10?,11-,12+,13?,14?,15+,16-,17+/m1/s1
InChIKeyBDZWOVLRILTMKV-FCCQPSLUSA-N
XLogP-3.19
TPSA181.44 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.40
LogP ≤ 5-3.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze [(3R,5S,6S)-6-[(3S,5S)-2-(acetyloxymethyl)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(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
[(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
[6-[2-(acetyloxymethyl)-6-amino-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 123246097
[(3S,6S)-5-[(2S,5S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methyl acetate
CID 154009903
[(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
3-[3-acetyloxy-6-(acetyloxymethyl)-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]propyl acetate
CID 123382025
4-[6-(acetyloxymethyl)-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]butyl acetate
CID 123519438
[(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
[(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
[(3R,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 121290489
[(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R)-2-[[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 91852285
[(2R,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 15742207

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6S)-6-[(3S,5S)-2-(acetyloxymethyl)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(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) is [(3R,5S,6S)-6-[(3S,5S)-2-(acetyloxymethyl)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,5S,6S)-6-[(3S,5S)-2-(acetyloxymethyl)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,5S,6S)-6-[(3S,5S)-2-(acetyloxymethyl)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](O[C@@H]2C(COC(C)=O)OC(C)[C@@H](O)C2O)[C@@H](O)C(O)[C@H]1O.
What is the InChIKey of [(3R,5S,6S)-6-[(3S,5S)-2-(acetyloxymethyl)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The InChIKey is BDZWOVLRILTMKV-FCCQPSLUSA-N. The full InChI is InChI=1S/C17H28O12/c1-6-11(20)14(23)16(10(27-6)5-26-8(3)19)29-17-15(24)13(22)12(21)9(28-17)4-25-7(2)18/h6,9-17,20-24H,4-5H2,1-3H3/t6?,9?,10?,11-,12+,13?,14?,15+,16-,17+/m1/s1.
What are the key properties of [(3R,5S,6S)-6-[(3S,5S)-2-(acetyloxymethyl)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
[(3R,5S,6S)-6-[(3S,5S)-2-(acetyloxymethyl)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 424.40 g/mol, XLogP of -3.19, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6S)-6-[(3S,5S)-2-(acetyloxymethyl)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 121421593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).