[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxo-6-phenyl-1-phenylmethoxyhexan-2-yl] acetate

C21H24O7 — CID 154947729

IUPAC[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxo-6-phenyl-1-phenylmethoxyhexan-2-yl] acetate
SMILESCC(=O)O[C@H](COCc1ccccc1)[C@@H](O)[C@H](O)[C@@H](O)C(=O)c1ccccc1
InChIInChI=1S/C21H24O7/c1-14(22)28-17(13-27-12-15-8-4-2-5-9-15)19(24)21(26)20(25)18(23)16-10-6-3-7-11-16/h2-11,17,19-21,24-26H,12-13H2,1H3/t17-,19-,20+,21+/m1/s1
InChIKeyHOBGSWXZLIUCHF-PBASOCQRSA-N
MW388.42 g/mol
LogP1.10
Rot. Bonds10

About [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxo-6-phenyl-1-phenylmethoxyhexan-2-yl] acetate

[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxo-6-phenyl-1-phenylmethoxyhexan-2-yl] acetate (PubChem CID 154947729) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxo-6-phenyl-1-phenylmethoxyhexan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxo-6-phenyl-1-phenylmethoxyhexan-2-yl] acetate
PubChem CID154947729
Molecular FormulaC21H24O7
Molecular Weight388.42 g/mol
Exact Mass388.15
IUPAC Name[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxo-6-phenyl-1-phenylmethoxyhexan-2-yl] acetate
SMILESCC(=O)O[C@H](COCc1ccccc1)[C@@H](O)[C@H](O)[C@@H](O)C(=O)c1ccccc1
InChIInChI=1S/C21H24O7/c1-14(22)28-17(13-27-12-15-8-4-2-5-9-15)19(24)21(26)20(25)18(23)16-10-6-3-7-11-16/h2-11,17,19-21,24-26H,12-13H2,1H3/t17-,19-,20+,21+/m1/s1
InChIKeyHOBGSWXZLIUCHF-PBASOCQRSA-N
XLogP1.10
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxo-6-phenyl-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,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703
(2R)-2-methyl-1-phenyl-3-phenylmethoxypropan-1-one
CID 12630921
3-hydroxy-2-methyl-1-phenyl-4-phenylmethoxybutan-1-one
CID 13378871
[(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,4S,5R)-4-acetyloxy-5,6-dihydroxy-1-phenylmethoxyhexan-2-yl] acetate
CID 56590716
2-bromo-1-phenyl-3,4-bis(phenylmethoxy)butan-1-one
CID 154115263
[(E)-5-acetyloxy-2,4,6-tris(phenylmethoxy)hex-2-enyl] acetate
CID 14312025
[(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate
CID 118705262
[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate
CID 10806920
[(2R,3R,4R,5S,6S)-6-acetyloxy-1,3,4,5-tetrakis(phenylmethoxy)oct-7-en-2-yl] acetate
CID 24857975

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxo-6-phenyl-1-phenylmethoxyhexan-2-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxo-6-phenyl-1-phenylmethoxyhexan-2-yl] acetate (CID 154947729) is [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxo-6-phenyl-1-phenylmethoxyhexan-2-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxo-6-phenyl-1-phenylmethoxyhexan-2-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxo-6-phenyl-1-phenylmethoxyhexan-2-yl] acetate is CC(=O)O[C@H](COCc1ccccc1)[C@@H](O)[C@H](O)[C@@H](O)C(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxo-6-phenyl-1-phenylmethoxyhexan-2-yl] acetate?
The InChIKey is HOBGSWXZLIUCHF-PBASOCQRSA-N. The full InChI is InChI=1S/C21H24O7/c1-14(22)28-17(13-27-12-15-8-4-2-5-9-15)19(24)21(26)20(25)18(23)16-10-6-3-7-11-16/h2-11,17,19-21,24-26H,12-13H2,1H3/t17-,19-,20+,21+/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxo-6-phenyl-1-phenylmethoxyhexan-2-yl] acetate?
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxo-6-phenyl-1-phenylmethoxyhexan-2-yl] acetate has a molecular weight of 388.42 g/mol, XLogP of 1.10, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxo-6-phenyl-1-phenylmethoxyhexan-2-yl] acetate is sourced from PubChem (CID 154947729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).