[(2R,3S,4R)-2,3,4-triacetyloxyhex-5-enyl] acetate

C14H20O8 — CID 11056173

IUPAC[(2R,3S,4R)-2,3,4-triacetyloxyhex-5-enyl] acetate
SMILESC=C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C14H20O8/c1-6-12(20-9(3)16)14(22-11(5)18)13(21-10(4)17)7-19-8(2)15/h6,12-14H,1,7H2,2-5H3/t12-,13-,14+/m1/s1
InChIKeyLMGZXVPSFOQOTI-MCIONIFRSA-N
MW316.31 g/mol
LogP0.53
Rot. Bonds8

About [(2R,3S,4R)-2,3,4-triacetyloxyhex-5-enyl] acetate

[(2R,3S,4R)-2,3,4-triacetyloxyhex-5-enyl] acetate (PubChem CID 11056173) has the molecular formula C14H20O8 and a molecular weight of 316.31 g/mol. Its IUPAC name is [(2R,3S,4R)-2,3,4-triacetyloxyhex-5-enyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-2,3,4-triacetyloxyhex-5-enyl] acetate
PubChem CID11056173
Molecular FormulaC14H20O8
Molecular Weight316.31 g/mol
Exact Mass316.12
IUPAC Name[(2R,3S,4R)-2,3,4-triacetyloxyhex-5-enyl] acetate
SMILESC=C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C14H20O8/c1-6-12(20-9(3)16)14(22-11(5)18)13(21-10(4)17)7-19-8(2)15/h6,12-14H,1,7H2,2-5H3/t12-,13-,14+/m1/s1
InChIKeyLMGZXVPSFOQOTI-MCIONIFRSA-N
XLogP0.53
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

L-arabino-Hex-1-enitol, 1,5-anhydro-2,6-dideoxy-, diacetate
CID 2734733
Tri-O-acetyl-D-glucal
CID 688303
3,4,6-Tri-O-acetylglucal
CID 102891
2,6-anhydro-5-deoxy-D-arabino-hex-5-enitol triacetate
CID 640125
2,3,4,6-Tetra-O-acetyl-2-hydroxy-D-glucal
CID 2734738
1,5-Dianhydro-2,6-dideoxy-L-arabino-hex-1-enitol diacetate
CID 118189
(-)-Tetra-O-acetyl-2-hydroxyl-D-glucal
CID 581043
[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] acetate
CID 162664466
Phuhghqejrbgga-uhfffaoysa-
CID 50937071
[(3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 68047430
[(1S,4S,5S,6S)-4,5,6-triacetyloxycyclohex-2-en-1-yl] acetate
CID 10957980
Conduritol B Tetraacetate
CID 11023431

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-2,3,4-triacetyloxyhex-5-enyl] acetate?
The IUPAC name of [(2R,3S,4R)-2,3,4-triacetyloxyhex-5-enyl] acetate (CID 11056173) is [(2R,3S,4R)-2,3,4-triacetyloxyhex-5-enyl] acetate.
What is the SMILES notation for [(2R,3S,4R)-2,3,4-triacetyloxyhex-5-enyl] acetate?
The canonical SMILES for [(2R,3S,4R)-2,3,4-triacetyloxyhex-5-enyl] acetate is C=C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(2R,3S,4R)-2,3,4-triacetyloxyhex-5-enyl] acetate?
The InChIKey is LMGZXVPSFOQOTI-MCIONIFRSA-N. The full InChI is InChI=1S/C14H20O8/c1-6-12(20-9(3)16)14(22-11(5)18)13(21-10(4)17)7-19-8(2)15/h6,12-14H,1,7H2,2-5H3/t12-,13-,14+/m1/s1.
What are the key properties of [(2R,3S,4R)-2,3,4-triacetyloxyhex-5-enyl] acetate?
[(2R,3S,4R)-2,3,4-triacetyloxyhex-5-enyl] acetate has a molecular weight of 316.31 g/mol, XLogP of 0.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-2,3,4-triacetyloxyhex-5-enyl] acetate is sourced from PubChem (CID 11056173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).