[(2R,4S,5R)-4-acetyloxy-5,6-dihydroxy-1-phenylmethoxyhexan-2-yl] acetate

C17H24O7 — CID 56590716

IUPAC[(2R,4S,5R)-4-acetyloxy-5,6-dihydroxy-1-phenylmethoxyhexan-2-yl] acetate
SMILESCC(=O)O[C@@H](COCc1ccccc1)C[C@H](OC(C)=O)[C@H](O)CO
InChIInChI=1S/C17H24O7/c1-12(19)23-15(8-17(16(21)9-18)24-13(2)20)11-22-10-14-6-4-3-5-7-14/h3-7,15-18,21H,8-11H2,1-2H3/t15-,16-,17+/m1/s1
InChIKeyXUDLZRXHVZHQBJ-ZACQAIPSSA-N
MW340.37 g/mol
LogP0.81
Rot. Bonds10

About [(2R,4S,5R)-4-acetyloxy-5,6-dihydroxy-1-phenylmethoxyhexan-2-yl] acetate

[(2R,4S,5R)-4-acetyloxy-5,6-dihydroxy-1-phenylmethoxyhexan-2-yl] acetate (PubChem CID 56590716) has the molecular formula C17H24O7 and a molecular weight of 340.37 g/mol. Its IUPAC name is [(2R,4S,5R)-4-acetyloxy-5,6-dihydroxy-1-phenylmethoxyhexan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5R)-4-acetyloxy-5,6-dihydroxy-1-phenylmethoxyhexan-2-yl] acetate
PubChem CID56590716
Molecular FormulaC17H24O7
Molecular Weight340.37 g/mol
Exact Mass340.15
IUPAC Name[(2R,4S,5R)-4-acetyloxy-5,6-dihydroxy-1-phenylmethoxyhexan-2-yl] acetate
SMILESCC(=O)O[C@@H](COCc1ccccc1)C[C@H](OC(C)=O)[C@H](O)CO
InChIInChI=1S/C17H24O7/c1-12(19)23-15(8-17(16(21)9-18)24-13(2)20)11-22-10-14-6-4-3-5-7-14/h3-7,15-18,21H,8-11H2,1-2H3/t15-,16-,17+/m1/s1
InChIKeyXUDLZRXHVZHQBJ-ZACQAIPSSA-N
XLogP0.81
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R,4S,5R)-4-acetyloxy-5,6-dihydroxy-1-phenylmethoxyhexan-2-yl] acetate with MolForge

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Related Compounds

[(2S,3S)-3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 101029598
[(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate
CID 118705262
(5-acetyloxy-6-methyl-1-oxo-7-phenylmethoxyheptan-3-yl) acetate
CID 143972019
[(2R)-1-cyano-3-phenylmethoxypropan-2-yl] acetate
CID 15965802
[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703
[(2R)-4-chlorosulfonyl-1-phenylmethoxybutan-2-yl] acetate
CID 124566755
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxo-6-phenyl-1-phenylmethoxyhexan-2-yl] acetate
CID 154947729
[(2R,3S,4S)-4-acetyloxy-3,5-dimethyl-1-phenylmethoxyhex-5-en-2-yl] acetate
CID 102437861
[(2R,3R)-4-hydroxy-1,3-bis(phenylmethoxy)hex-5-en-2-yl] acetate
CID 101392493
[(2R,3R,4R,5S,6S)-6-acetyloxy-1,3,4,5-tetrakis(phenylmethoxy)oct-7-en-2-yl] acetate
CID 24857975
1,3-bis(phenylmethoxy)propan-2-yl propanoate
CID 172575065
(2S,3R)-3-bromo-4-phenylmethoxybutane-1,2-diol
CID 101113557

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-4-acetyloxy-5,6-dihydroxy-1-phenylmethoxyhexan-2-yl] acetate?
The IUPAC name of [(2R,4S,5R)-4-acetyloxy-5,6-dihydroxy-1-phenylmethoxyhexan-2-yl] acetate (CID 56590716) is [(2R,4S,5R)-4-acetyloxy-5,6-dihydroxy-1-phenylmethoxyhexan-2-yl] acetate.
What is the SMILES notation for [(2R,4S,5R)-4-acetyloxy-5,6-dihydroxy-1-phenylmethoxyhexan-2-yl] acetate?
The canonical SMILES for [(2R,4S,5R)-4-acetyloxy-5,6-dihydroxy-1-phenylmethoxyhexan-2-yl] acetate is CC(=O)O[C@@H](COCc1ccccc1)C[C@H](OC(C)=O)[C@H](O)CO.
What is the InChIKey of [(2R,4S,5R)-4-acetyloxy-5,6-dihydroxy-1-phenylmethoxyhexan-2-yl] acetate?
The InChIKey is XUDLZRXHVZHQBJ-ZACQAIPSSA-N. The full InChI is InChI=1S/C17H24O7/c1-12(19)23-15(8-17(16(21)9-18)24-13(2)20)11-22-10-14-6-4-3-5-7-14/h3-7,15-18,21H,8-11H2,1-2H3/t15-,16-,17+/m1/s1.
What are the key properties of [(2R,4S,5R)-4-acetyloxy-5,6-dihydroxy-1-phenylmethoxyhexan-2-yl] acetate?
[(2R,4S,5R)-4-acetyloxy-5,6-dihydroxy-1-phenylmethoxyhexan-2-yl] acetate has a molecular weight of 340.37 g/mol, XLogP of 0.81, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-4-acetyloxy-5,6-dihydroxy-1-phenylmethoxyhexan-2-yl] acetate is sourced from PubChem (CID 56590716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).