[(3R,4S,5R,6R)-6-hydroxy-4,5-bis(3-hydroxybutanoyloxy)oxan-3-yl] 3-hydroxybutanoate

C17H28O11 — CID 146693321

IUPAC[(3R,4S,5R,6R)-6-hydroxy-4,5-bis(3-hydroxybutanoyloxy)oxan-3-yl] 3-hydroxybutanoate
SMILESCC(O)CC(=O)O[C@@H]1[C@@H](OC(=O)CC(C)O)[C@H](OC(=O)CC(C)O)CO[C@H]1O
InChIInChI=1S/C17H28O11/c1-8(18)4-12(21)26-11-7-25-17(24)16(28-14(23)6-10(3)20)15(11)27-13(22)5-9(2)19/h8-11,15-20,24H,4-7H2,1-3H3/t8?,9?,10?,11-,15+,16-,17-/m1/s1
InChIKeyQKTSUDWAYYPERF-DRZNYBALSA-N
MW408.40 g/mol
LogP-1.62
Rot. Bonds9

About [(3R,4S,5R,6R)-6-hydroxy-4,5-bis(3-hydroxybutanoyloxy)oxan-3-yl] 3-hydroxybutanoate

[(3R,4S,5R,6R)-6-hydroxy-4,5-bis(3-hydroxybutanoyloxy)oxan-3-yl] 3-hydroxybutanoate (PubChem CID 146693321) has the molecular formula C17H28O11 and a molecular weight of 408.40 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-6-hydroxy-4,5-bis(3-hydroxybutanoyloxy)oxan-3-yl] 3-hydroxybutanoate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-6-hydroxy-4,5-bis(3-hydroxybutanoyloxy)oxan-3-yl] 3-hydroxybutanoate
PubChem CID146693321
Molecular FormulaC17H28O11
Molecular Weight408.40 g/mol
Exact Mass408.16
IUPAC Name[(3R,4S,5R,6R)-6-hydroxy-4,5-bis(3-hydroxybutanoyloxy)oxan-3-yl] 3-hydroxybutanoate
SMILESCC(O)CC(=O)O[C@@H]1[C@@H](OC(=O)CC(C)O)[C@H](OC(=O)CC(C)O)CO[C@H]1O
InChIInChI=1S/C17H28O11/c1-8(18)4-12(21)26-11-7-25-17(24)16(28-14(23)6-10(3)20)15(11)27-13(22)5-9(2)19/h8-11,15-20,24H,4-7H2,1-3H3/t8?,9?,10?,11-,15+,16-,17-/m1/s1
InChIKeyQKTSUDWAYYPERF-DRZNYBALSA-N
XLogP-1.62
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.40
LogP ≤ 5-1.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3R,4S,5R,6R)-6-hydroxy-4,5-bis(3-hydroxybutanoyloxy)oxan-3-yl] 3-hydroxybutanoate with MolForge

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Related Compounds

[(3R,4S,5R,6R)-6-hydroxy-4,5-di(propanoyloxy)oxan-3-yl] propanoate
CID 137357258
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 26280917
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 11346418
2-[(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]propanoic acid
CID 156573027
3-[(3R,4R,5R)-2-hydroxy-4,5-di(propanoyloxy)oxan-3-yl]propanoic acid
CID 156572981
bis[(2S,3R,4S,5S)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate
CID 146628844
[(3R,4S,5R,6R)-6-chloro-4,5-bis(4-oxopentanoyloxy)oxan-3-yl] 4-oxopentanoate
CID 10552043
[(3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxyoxan-3-yl] benzoate
CID 141162171
[(3S,4S,5R,6R)-5-acetyloxy-4,6-dihydroxyoxan-3-yl] acetate
CID 91848771
[(3R,4S,5R)-5-acetyloxy-4,6-dihydroxyoxan-3-yl] acetate
CID 91847015
(E)-4-oxo-4-[(2S,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]oxybut-2-enoic acid
CID 146628891
1-O-methyl 4-O-[(2R,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate
CID 146659291

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-6-hydroxy-4,5-bis(3-hydroxybutanoyloxy)oxan-3-yl] 3-hydroxybutanoate?
The IUPAC name of [(3R,4S,5R,6R)-6-hydroxy-4,5-bis(3-hydroxybutanoyloxy)oxan-3-yl] 3-hydroxybutanoate (CID 146693321) is [(3R,4S,5R,6R)-6-hydroxy-4,5-bis(3-hydroxybutanoyloxy)oxan-3-yl] 3-hydroxybutanoate.
What is the SMILES notation for [(3R,4S,5R,6R)-6-hydroxy-4,5-bis(3-hydroxybutanoyloxy)oxan-3-yl] 3-hydroxybutanoate?
The canonical SMILES for [(3R,4S,5R,6R)-6-hydroxy-4,5-bis(3-hydroxybutanoyloxy)oxan-3-yl] 3-hydroxybutanoate is CC(O)CC(=O)O[C@@H]1[C@@H](OC(=O)CC(C)O)[C@H](OC(=O)CC(C)O)CO[C@H]1O.
What is the InChIKey of [(3R,4S,5R,6R)-6-hydroxy-4,5-bis(3-hydroxybutanoyloxy)oxan-3-yl] 3-hydroxybutanoate?
The InChIKey is QKTSUDWAYYPERF-DRZNYBALSA-N. The full InChI is InChI=1S/C17H28O11/c1-8(18)4-12(21)26-11-7-25-17(24)16(28-14(23)6-10(3)20)15(11)27-13(22)5-9(2)19/h8-11,15-20,24H,4-7H2,1-3H3/t8?,9?,10?,11-,15+,16-,17-/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-6-hydroxy-4,5-bis(3-hydroxybutanoyloxy)oxan-3-yl] 3-hydroxybutanoate?
[(3R,4S,5R,6R)-6-hydroxy-4,5-bis(3-hydroxybutanoyloxy)oxan-3-yl] 3-hydroxybutanoate has a molecular weight of 408.40 g/mol, XLogP of -1.62, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-6-hydroxy-4,5-bis(3-hydroxybutanoyloxy)oxan-3-yl] 3-hydroxybutanoate is sourced from PubChem (CID 146693321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).