benzyl 2-benzyl-4-(2-methyl-3-phenylmethoxypropanoyl)oxy-3-(2-methylpropanoyloxy)pentanoate

C34H40O7 — CID 18682173

IUPACbenzyl 2-benzyl-4-(2-methyl-3-phenylmethoxypropanoyl)oxy-3-(2-methylpropanoyloxy)pentanoate
SMILESCC(C)C(=O)OC(C(C)OC(=O)C(C)COCc1ccccc1)C(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H40O7/c1-24(2)32(35)41-31(26(4)40-33(36)25(3)21-38-22-28-16-10-6-11-17-28)30(20-27-14-8-5-9-15-27)34(37)39-23-29-18-12-7-13-19-29/h5-19,24-26,30-31H,20-23H2,1-4H3
InChIKeyYBKBNYYSLAHWCA-UHFFFAOYSA-N
MW560.69 g/mol
LogP5.94
Rot. Bonds15

About benzyl 2-benzyl-4-(2-methyl-3-phenylmethoxypropanoyl)oxy-3-(2-methylpropanoyloxy)pentanoate

benzyl 2-benzyl-4-(2-methyl-3-phenylmethoxypropanoyl)oxy-3-(2-methylpropanoyloxy)pentanoate (PubChem CID 18682173) has the molecular formula C34H40O7 and a molecular weight of 560.69 g/mol. Its IUPAC name is benzyl 2-benzyl-4-(2-methyl-3-phenylmethoxypropanoyl)oxy-3-(2-methylpropanoyloxy)pentanoate.

Molecular Properties

Compound Namebenzyl 2-benzyl-4-(2-methyl-3-phenylmethoxypropanoyl)oxy-3-(2-methylpropanoyloxy)pentanoate
PubChem CID18682173
Molecular FormulaC34H40O7
Molecular Weight560.69 g/mol
Exact Mass560.28
IUPAC Namebenzyl 2-benzyl-4-(2-methyl-3-phenylmethoxypropanoyl)oxy-3-(2-methylpropanoyloxy)pentanoate
SMILESCC(C)C(=O)OC(C(C)OC(=O)C(C)COCc1ccccc1)C(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H40O7/c1-24(2)32(35)41-31(26(4)40-33(36)25(3)21-38-22-28-16-10-6-11-17-28)30(20-27-14-8-5-9-15-27)34(37)39-23-29-18-12-7-13-19-29/h5-19,24-26,30-31H,20-23H2,1-4H3
InChIKeyYBKBNYYSLAHWCA-UHFFFAOYSA-N
XLogP5.94
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 55.94
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

benzyl 4-(2-amino-3-hydroxybutanoyl)oxy-2-benzyl-3-(2-methylpropanoyloxy)pentanoate
CID 18681776
actinium;benzyl 4-(2-amino-3-hydroxybutanoyl)oxy-2-benzyl-3-(2-methylpropanoyloxy)pentanoate
CID 18681775
benzyl (2R,3R)-2-benzyl-4-[(2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-phenylmethoxypropanoyl]oxy-3-(2-methylpropanoyloxy)pentanoate
CID 59653449
benzyl (2R,3S,4S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypentanoate
CID 59653341
(2R,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropanoyloxy)pentanoic acid
CID 147267326
benzyl 4-amino-3-benzyl-2-methyl-4-oxobutanoate
CID 90829390
[(2S)-3-hydroxy-2-methylpropyl] (2R)-2-methyl-3-phenylmethoxypropanoate
CID 10264907
benzyl (2S)-2-aminopropanoate
CID 726858
methyl 2-(2-methylpropanoylamino)-3-phenylmethoxypropanoate
CID 23559272
(2R)-2-methyl-1-phenyl-3-phenylmethoxypropan-1-one
CID 12630921
(2S,3S)-2-benzyl-3-hydroxy-4-phenylmethoxybutanoic acid
CID 10566133
benzyl 2-methyl-3-pyridin-4-ylsulfanylpropanoate
CID 106483812

Frequently Asked Questions

What is the IUPAC name of benzyl 2-benzyl-4-(2-methyl-3-phenylmethoxypropanoyl)oxy-3-(2-methylpropanoyloxy)pentanoate?
The IUPAC name of benzyl 2-benzyl-4-(2-methyl-3-phenylmethoxypropanoyl)oxy-3-(2-methylpropanoyloxy)pentanoate (CID 18682173) is benzyl 2-benzyl-4-(2-methyl-3-phenylmethoxypropanoyl)oxy-3-(2-methylpropanoyloxy)pentanoate.
What is the SMILES notation for benzyl 2-benzyl-4-(2-methyl-3-phenylmethoxypropanoyl)oxy-3-(2-methylpropanoyloxy)pentanoate?
The canonical SMILES for benzyl 2-benzyl-4-(2-methyl-3-phenylmethoxypropanoyl)oxy-3-(2-methylpropanoyloxy)pentanoate is CC(C)C(=O)OC(C(C)OC(=O)C(C)COCc1ccccc1)C(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-benzyl-4-(2-methyl-3-phenylmethoxypropanoyl)oxy-3-(2-methylpropanoyloxy)pentanoate?
The InChIKey is YBKBNYYSLAHWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O7/c1-24(2)32(35)41-31(26(4)40-33(36)25(3)21-38-22-28-16-10-6-11-17-28)30(20-27-14-8-5-9-15-27)34(37)39-23-29-18-12-7-13-19-29/h5-19,24-26,30-31H,20-23H2,1-4H3.
What are the key properties of benzyl 2-benzyl-4-(2-methyl-3-phenylmethoxypropanoyl)oxy-3-(2-methylpropanoyloxy)pentanoate?
benzyl 2-benzyl-4-(2-methyl-3-phenylmethoxypropanoyl)oxy-3-(2-methylpropanoyloxy)pentanoate has a molecular weight of 560.69 g/mol, XLogP of 5.94, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-benzyl-4-(2-methyl-3-phenylmethoxypropanoyl)oxy-3-(2-methylpropanoyloxy)pentanoate is sourced from PubChem (CID 18682173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).