[(2S)-3-acetyloxy-2-[(3S,4R)-4-benzoyloxy-2,2-dimethylpentan-3-yl]oxypropyl] benzoate

C26H32O7 — CID 70990863

IUPAC[(2S)-3-acetyloxy-2-[(3S,4R)-4-benzoyloxy-2,2-dimethylpentan-3-yl]oxypropyl] benzoate
SMILESCC(=O)OC[C@@H](COC(=O)c1ccccc1)O[C@H]([C@@H](C)OC(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H32O7/c1-18(32-25(29)21-14-10-7-11-15-21)23(26(3,4)5)33-22(16-30-19(2)27)17-31-24(28)20-12-8-6-9-13-20/h6-15,18,22-23H,16-17H2,1-5H3/t18-,22+,23-/m1/s1
InChIKeyPCFHHCACJIZMHK-YFXJRYMSSA-N
MW456.54 g/mol
LogP4.45
Rot. Bonds10

About [(2S)-3-acetyloxy-2-[(3S,4R)-4-benzoyloxy-2,2-dimethylpentan-3-yl]oxypropyl] benzoate

[(2S)-3-acetyloxy-2-[(3S,4R)-4-benzoyloxy-2,2-dimethylpentan-3-yl]oxypropyl] benzoate (PubChem CID 70990863) has the molecular formula C26H32O7 and a molecular weight of 456.54 g/mol. Its IUPAC name is [(2S)-3-acetyloxy-2-[(3S,4R)-4-benzoyloxy-2,2-dimethylpentan-3-yl]oxypropyl] benzoate.

Molecular Properties

Compound Name[(2S)-3-acetyloxy-2-[(3S,4R)-4-benzoyloxy-2,2-dimethylpentan-3-yl]oxypropyl] benzoate
PubChem CID70990863
Molecular FormulaC26H32O7
Molecular Weight456.54 g/mol
Exact Mass456.21
IUPAC Name[(2S)-3-acetyloxy-2-[(3S,4R)-4-benzoyloxy-2,2-dimethylpentan-3-yl]oxypropyl] benzoate
SMILESCC(=O)OC[C@@H](COC(=O)c1ccccc1)O[C@H]([C@@H](C)OC(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H32O7/c1-18(32-25(29)21-14-10-7-11-15-21)23(26(3,4)5)33-22(16-30-19(2)27)17-31-24(28)20-12-8-6-9-13-20/h6-15,18,22-23H,16-17H2,1-5H3/t18-,22+,23-/m1/s1
InChIKeyPCFHHCACJIZMHK-YFXJRYMSSA-N
XLogP4.45
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.45
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,4S)-4,5-diacetyloxy-2-hydroxypentyl] benzoate
CID 20598918
(3-acetyloxy-2-benzoyloxy-3-methylbutyl) benzoate
CID 21302098
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
(3-ethoxycarbonyl-4,4-dimethylpentan-2-yl) benzoate
CID 69304839
(2-benzoyloxy-3-phenylpropyl) benzoate
CID 44718260
[4-methyl-3-(2-methylpropoxycarbonyl)pentan-2-yl] benzoate
CID 69305038
(4,5-diacetyloxy-2-methylhexyl) benzoate
CID 71055928
2-[2-[2-(2-benzoyloxypropoxy)propoxy]propoxy]propyl benzoate
CID 22461914
(3-benzoyloxy-4-methylpentan-2-yl) benzoate
CID 14043639
[3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl] benzoate
CID 163284398
(2-hydroxy-2-propan-2-yloxyethyl) benzoate
CID 162371835

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-acetyloxy-2-[(3S,4R)-4-benzoyloxy-2,2-dimethylpentan-3-yl]oxypropyl] benzoate?
The IUPAC name of [(2S)-3-acetyloxy-2-[(3S,4R)-4-benzoyloxy-2,2-dimethylpentan-3-yl]oxypropyl] benzoate (CID 70990863) is [(2S)-3-acetyloxy-2-[(3S,4R)-4-benzoyloxy-2,2-dimethylpentan-3-yl]oxypropyl] benzoate.
What is the SMILES notation for [(2S)-3-acetyloxy-2-[(3S,4R)-4-benzoyloxy-2,2-dimethylpentan-3-yl]oxypropyl] benzoate?
The canonical SMILES for [(2S)-3-acetyloxy-2-[(3S,4R)-4-benzoyloxy-2,2-dimethylpentan-3-yl]oxypropyl] benzoate is CC(=O)OC[C@@H](COC(=O)c1ccccc1)O[C@H]([C@@H](C)OC(=O)c1ccccc1)C(C)(C)C.
What is the InChIKey of [(2S)-3-acetyloxy-2-[(3S,4R)-4-benzoyloxy-2,2-dimethylpentan-3-yl]oxypropyl] benzoate?
The InChIKey is PCFHHCACJIZMHK-YFXJRYMSSA-N. The full InChI is InChI=1S/C26H32O7/c1-18(32-25(29)21-14-10-7-11-15-21)23(26(3,4)5)33-22(16-30-19(2)27)17-31-24(28)20-12-8-6-9-13-20/h6-15,18,22-23H,16-17H2,1-5H3/t18-,22+,23-/m1/s1.
What are the key properties of [(2S)-3-acetyloxy-2-[(3S,4R)-4-benzoyloxy-2,2-dimethylpentan-3-yl]oxypropyl] benzoate?
[(2S)-3-acetyloxy-2-[(3S,4R)-4-benzoyloxy-2,2-dimethylpentan-3-yl]oxypropyl] benzoate has a molecular weight of 456.54 g/mol, XLogP of 4.45, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-acetyloxy-2-[(3S,4R)-4-benzoyloxy-2,2-dimethylpentan-3-yl]oxypropyl] benzoate is sourced from PubChem (CID 70990863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).