[6-oxo-6-phenyl-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate

C40H38O6 — CID 5084613

IUPAC[6-oxo-6-phenyl-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate
SMILESO=C(CC(OCc1ccccc1)C(OCc1ccccc1)C(COCc1ccccc1)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H38O6/c41-36(34-22-12-4-13-23-34)26-37(44-28-32-18-8-2-9-19-32)39(45-29-33-20-10-3-11-21-33)38(30-43-27-31-16-6-1-7-17-31)46-40(42)35-24-14-5-15-25-35/h1-25,37-39H,26-30H2
InChIKeyAIAXMKJYEHMHJL-UHFFFAOYSA-N
MW614.74 g/mol
LogP7.87
Rot. Bonds17

About [6-oxo-6-phenyl-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate

[6-oxo-6-phenyl-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate (PubChem CID 5084613) has the molecular formula C40H38O6 and a molecular weight of 614.74 g/mol. Its IUPAC name is [6-oxo-6-phenyl-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate.

Molecular Properties

Compound Name[6-oxo-6-phenyl-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate
PubChem CID5084613
Molecular FormulaC40H38O6
Molecular Weight614.74 g/mol
Exact Mass614.27
IUPAC Name[6-oxo-6-phenyl-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate
SMILESO=C(CC(OCc1ccccc1)C(OCc1ccccc1)C(COCc1ccccc1)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H38O6/c41-36(34-22-12-4-13-23-34)26-37(44-28-32-18-8-2-9-19-32)39(45-29-33-20-10-3-11-21-33)38(30-43-27-31-16-6-1-7-17-31)46-40(42)35-24-14-5-15-25-35/h1-25,37-39H,26-30H2
InChIKeyAIAXMKJYEHMHJL-UHFFFAOYSA-N
XLogP7.87
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.74
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S,5S)-5-hydroxy-1-phenyl-3,4-bis(phenylmethoxy)hexan-1-one
CID 10024186
[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
(2R,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexan-1-ol
CID 122226978
[(2R,3S,4R,5S)-5,6-bis[(4-methylphenyl)sulfonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate
CID 71518762
2-bromo-1-phenyl-3,4-bis(phenylmethoxy)butan-1-one
CID 154115263
[(2R,3S)-3-benzoyloxy-3-phenyl-2-phenylmethoxypropyl] benzoate
CID 14638453
(2S,3R,4R,5S,6S,7S,8R,9S,10R,11R)-2,3,4,6,7,8,9,10,11,12-decakis(phenylmethoxy)dodecane-1,5-diol
CID 10653976
[(2R,3R,4R,5S,6S)-6-acetyloxy-1,3,4,5-tetrakis(phenylmethoxy)oct-7-en-2-yl] acetate
CID 24857975
[(2S,3R,4S)-1,3,4,5-tetrakis(phenylmethoxy)pentan-2-yl] formate
CID 177394840
2,3-diamino-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexyl]propanamide
CID 22874999
(2R,3S,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 11814226
2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 14131714

Frequently Asked Questions

What is the IUPAC name of [6-oxo-6-phenyl-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate?
The IUPAC name of [6-oxo-6-phenyl-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate (CID 5084613) is [6-oxo-6-phenyl-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate.
What is the SMILES notation for [6-oxo-6-phenyl-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate?
The canonical SMILES for [6-oxo-6-phenyl-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate is O=C(CC(OCc1ccccc1)C(OCc1ccccc1)C(COCc1ccccc1)OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [6-oxo-6-phenyl-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate?
The InChIKey is AIAXMKJYEHMHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38O6/c41-36(34-22-12-4-13-23-34)26-37(44-28-32-18-8-2-9-19-32)39(45-29-33-20-10-3-11-21-33)38(30-43-27-31-16-6-1-7-17-31)46-40(42)35-24-14-5-15-25-35/h1-25,37-39H,26-30H2.
What are the key properties of [6-oxo-6-phenyl-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate?
[6-oxo-6-phenyl-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate has a molecular weight of 614.74 g/mol, XLogP of 7.87, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-oxo-6-phenyl-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate is sourced from PubChem (CID 5084613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).