[(3R,4S,5R,6R)-6-hydroxy-4,5-di(propanoyloxy)oxan-3-yl] propanoate

C14H22O8 — CID 137357258

IUPAC[(3R,4S,5R,6R)-6-hydroxy-4,5-di(propanoyloxy)oxan-3-yl] propanoate
SMILESCCC(=O)O[C@@H]1[C@@H](OC(=O)CC)[C@H](OC(=O)CC)CO[C@H]1O
InChIInChI=1S/C14H22O8/c1-4-9(15)20-8-7-19-14(18)13(22-11(17)6-3)12(8)21-10(16)5-2/h8,12-14,18H,4-7H2,1-3H3/t8-,12+,13-,14-/m1/s1
InChIKeyKRGYXGSAMKTMHD-DSMZTOPNSA-N
MW318.32 g/mol
LogP0.30
Rot. Bonds6

About [(3R,4S,5R,6R)-6-hydroxy-4,5-di(propanoyloxy)oxan-3-yl] propanoate

[(3R,4S,5R,6R)-6-hydroxy-4,5-di(propanoyloxy)oxan-3-yl] propanoate (PubChem CID 137357258) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-6-hydroxy-4,5-di(propanoyloxy)oxan-3-yl] propanoate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-6-hydroxy-4,5-di(propanoyloxy)oxan-3-yl] propanoate
PubChem CID137357258
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name[(3R,4S,5R,6R)-6-hydroxy-4,5-di(propanoyloxy)oxan-3-yl] propanoate
SMILESCCC(=O)O[C@@H]1[C@@H](OC(=O)CC)[C@H](OC(=O)CC)CO[C@H]1O
InChIInChI=1S/C14H22O8/c1-4-9(15)20-8-7-19-14(18)13(22-11(17)6-3)12(8)21-10(16)5-2/h8,12-14,18H,4-7H2,1-3H3/t8-,12+,13-,14-/m1/s1
InChIKeyKRGYXGSAMKTMHD-DSMZTOPNSA-N
XLogP0.30
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-6-hydroxy-4,5-di(propanoyloxy)oxan-3-yl] propanoate?
The IUPAC name of [(3R,4S,5R,6R)-6-hydroxy-4,5-di(propanoyloxy)oxan-3-yl] propanoate (CID 137357258) is [(3R,4S,5R,6R)-6-hydroxy-4,5-di(propanoyloxy)oxan-3-yl] propanoate.
What is the SMILES notation for [(3R,4S,5R,6R)-6-hydroxy-4,5-di(propanoyloxy)oxan-3-yl] propanoate?
The canonical SMILES for [(3R,4S,5R,6R)-6-hydroxy-4,5-di(propanoyloxy)oxan-3-yl] propanoate is CCC(=O)O[C@@H]1[C@@H](OC(=O)CC)[C@H](OC(=O)CC)CO[C@H]1O.
What is the InChIKey of [(3R,4S,5R,6R)-6-hydroxy-4,5-di(propanoyloxy)oxan-3-yl] propanoate?
The InChIKey is KRGYXGSAMKTMHD-DSMZTOPNSA-N. The full InChI is InChI=1S/C14H22O8/c1-4-9(15)20-8-7-19-14(18)13(22-11(17)6-3)12(8)21-10(16)5-2/h8,12-14,18H,4-7H2,1-3H3/t8-,12+,13-,14-/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-6-hydroxy-4,5-di(propanoyloxy)oxan-3-yl] propanoate?
[(3R,4S,5R,6R)-6-hydroxy-4,5-di(propanoyloxy)oxan-3-yl] propanoate has a molecular weight of 318.32 g/mol, XLogP of 0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-6-hydroxy-4,5-di(propanoyloxy)oxan-3-yl] propanoate is sourced from PubChem (CID 137357258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).