[(2S,4R,5S)-2,5-di(propanoyloxy)oxan-4-yl] propanoate

C14H22O7 — CID 162450779

IUPAC[(2S,4R,5S)-2,5-di(propanoyloxy)oxan-4-yl] propanoate
SMILESCCC(=O)O[C@H]1C[C@@H](OC(=O)CC)[C@@H](OC(=O)CC)CO1
InChIInChI=1S/C14H22O7/c1-4-11(15)19-9-7-14(21-13(17)6-3)18-8-10(9)20-12(16)5-2/h9-10,14H,4-8H2,1-3H3/t9-,10+,14+/m1/s1
InChIKeyOHNSWWIMWQQQRG-BFVZDQMLSA-N
MW302.32 g/mol
LogP1.33
Rot. Bonds6

About [(2S,4R,5S)-2,5-di(propanoyloxy)oxan-4-yl] propanoate

[(2S,4R,5S)-2,5-di(propanoyloxy)oxan-4-yl] propanoate (PubChem CID 162450779) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is [(2S,4R,5S)-2,5-di(propanoyloxy)oxan-4-yl] propanoate.

Molecular Properties

Compound Name[(2S,4R,5S)-2,5-di(propanoyloxy)oxan-4-yl] propanoate
PubChem CID162450779
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name[(2S,4R,5S)-2,5-di(propanoyloxy)oxan-4-yl] propanoate
SMILESCCC(=O)O[C@H]1C[C@@H](OC(=O)CC)[C@@H](OC(=O)CC)CO1
InChIInChI=1S/C14H22O7/c1-4-11(15)19-9-7-14(21-13(17)6-3)18-8-10(9)20-12(16)5-2/h9-10,14H,4-8H2,1-3H3/t9-,10+,14+/m1/s1
InChIKeyOHNSWWIMWQQQRG-BFVZDQMLSA-N
XLogP1.33
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(2S,4R,5S)-2,5-di(propanoyloxy)oxan-4-yl] propanoate?
The IUPAC name of [(2S,4R,5S)-2,5-di(propanoyloxy)oxan-4-yl] propanoate (CID 162450779) is [(2S,4R,5S)-2,5-di(propanoyloxy)oxan-4-yl] propanoate.
What is the SMILES notation for [(2S,4R,5S)-2,5-di(propanoyloxy)oxan-4-yl] propanoate?
The canonical SMILES for [(2S,4R,5S)-2,5-di(propanoyloxy)oxan-4-yl] propanoate is CCC(=O)O[C@H]1C[C@@H](OC(=O)CC)[C@@H](OC(=O)CC)CO1.
What is the InChIKey of [(2S,4R,5S)-2,5-di(propanoyloxy)oxan-4-yl] propanoate?
The InChIKey is OHNSWWIMWQQQRG-BFVZDQMLSA-N. The full InChI is InChI=1S/C14H22O7/c1-4-11(15)19-9-7-14(21-13(17)6-3)18-8-10(9)20-12(16)5-2/h9-10,14H,4-8H2,1-3H3/t9-,10+,14+/m1/s1.
What are the key properties of [(2S,4R,5S)-2,5-di(propanoyloxy)oxan-4-yl] propanoate?
[(2S,4R,5S)-2,5-di(propanoyloxy)oxan-4-yl] propanoate has a molecular weight of 302.32 g/mol, XLogP of 1.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5S)-2,5-di(propanoyloxy)oxan-4-yl] propanoate is sourced from PubChem (CID 162450779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).