[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate

C17H22O7 — CID 10806920

IUPAC[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate
SMILESCC(=O)OC[C@H](OCc1ccccc1)[C@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C17H22O7/c1-12(18)21-10-16(23-9-15-7-5-4-6-8-15)17(24-14(3)20)11-22-13(2)19/h4-8,16-17H,9-11H2,1-3H3/t16-,17-/m0/s1
InChIKeyDEUJAJDUNNZHNE-IRXDYDNUSA-N
MW338.36 g/mol
LogP1.63
Rot. Bonds9

About [(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate

[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate (PubChem CID 10806920) has the molecular formula C17H22O7 and a molecular weight of 338.36 g/mol. Its IUPAC name is [(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate.

Molecular Properties

Compound Name[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate
PubChem CID10806920
Molecular FormulaC17H22O7
Molecular Weight338.36 g/mol
Exact Mass338.14
IUPAC Name[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate
SMILESCC(=O)OC[C@H](OCc1ccccc1)[C@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C17H22O7/c1-12(18)21-10-16(23-9-15-7-5-4-6-8-15)17(24-14(3)20)11-22-13(2)19/h4-8,16-17H,9-11H2,1-3H3/t16-,17-/m0/s1
InChIKeyDEUJAJDUNNZHNE-IRXDYDNUSA-N
XLogP1.63
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.63
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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Related Compounds

[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703
[(2R,4S)-5-acetyloxy-2,4-dimethyl-3-phenylmethoxypentyl] acetate
CID 10853279
[(1S)-1-phenylmethoxyethyl] acetate
CID 10965388
[(5R)-5-amino-2-methoxy-3,4-bis(phenylmethoxy)hexyl] acetate
CID 126481237
(2-amino-2-oxo-1-phenylmethoxyethyl) acetate
CID 154369518
benzyl acetate
CID 8785
methyl (2S)-2-acetyloxy-2-phenylmethoxyacetate
CID 101037708
[(E)-5-acetyloxy-2,4,6-tris(phenylmethoxy)hex-2-enyl] acetate
CID 14312025
(1-methoxy-2-phenylmethoxy-3-propan-2-yloxypropyl) acetate
CID 19748418
[(2S,3S)-3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 101029598
[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-(phenylmethoxycarbonylamino)heptyl] acetate
CID 129257693
[(2R)-2-(phenylmethoxycarbonylamino)butyl] acetate
CID 10333076

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate?
The IUPAC name of [(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate (CID 10806920) is [(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate.
What is the SMILES notation for [(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate?
The canonical SMILES for [(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate is CC(=O)OC[C@H](OCc1ccccc1)[C@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate?
The InChIKey is DEUJAJDUNNZHNE-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H22O7/c1-12(18)21-10-16(23-9-15-7-5-4-6-8-15)17(24-14(3)20)11-22-13(2)19/h4-8,16-17H,9-11H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of [(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate?
[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate has a molecular weight of 338.36 g/mol, XLogP of 1.63, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate is sourced from PubChem (CID 10806920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).