[(2S,3R,4S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]methyl acetate

C16H24O8 — CID 69322953

IUPAC[(2S,3R,4S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]methyl acetate
SMILESC=CCCCOC1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H24O8/c1-5-6-7-8-20-16-15(23-12(4)19)14(22-11(3)18)13(24-16)9-21-10(2)17/h5,13-16H,1,6-9H2,2-4H3/t13-,14+,15-,16?/m0/s1
InChIKeyWMYAYBZDWAGPAU-QGPPMGRFSA-N
MW344.36 g/mol
LogP1.12
Rot. Bonds9

About [(2S,3R,4S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]methyl acetate

[(2S,3R,4S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]methyl acetate (PubChem CID 69322953) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is [(2S,3R,4S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]methyl acetate
PubChem CID69322953
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Name[(2S,3R,4S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]methyl acetate
SMILESC=CCCCOC1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H24O8/c1-5-6-7-8-20-16-15(23-12(4)19)14(22-11(3)18)13(24-16)9-21-10(2)17/h5,13-16H,1,6-9H2,2-4H3/t13-,14+,15-,16?/m0/s1
InChIKeyWMYAYBZDWAGPAU-QGPPMGRFSA-N
XLogP1.12
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]methyl acetate (CID 69322953) is [(2S,3R,4S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]methyl acetate is C=CCCCOC1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]methyl acetate?
The InChIKey is WMYAYBZDWAGPAU-QGPPMGRFSA-N. The full InChI is InChI=1S/C16H24O8/c1-5-6-7-8-20-16-15(23-12(4)19)14(22-11(3)18)13(24-16)9-21-10(2)17/h5,13-16H,1,6-9H2,2-4H3/t13-,14+,15-,16?/m0/s1.
What are the key properties of [(2S,3R,4S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]methyl acetate?
[(2S,3R,4S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]methyl acetate has a molecular weight of 344.36 g/mol, XLogP of 1.12, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 69322953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).