benzyl (2S)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate

C22H22O8 — CID 141329588

IUPACbenzyl (2S)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate
SMILESCC(=O)Oc1ccc(C[C@H](OC(C)=O)C(=O)OCc2ccccc2)cc1OC(C)=O
InChIInChI=1S/C22H22O8/c1-14(23)28-19-10-9-18(11-20(19)29-15(2)24)12-21(30-16(3)25)22(26)27-13-17-7-5-4-6-8-17/h4-11,21H,12-13H2,1-3H3/t21-/m0/s1
InChIKeyPEODBNPJJMTLOH-NRFANRHFSA-N
MW414.41 g/mol
LogP2.75
Rot. Bonds8

About benzyl (2S)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate

benzyl (2S)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate (PubChem CID 141329588) has the molecular formula C22H22O8 and a molecular weight of 414.41 g/mol. Its IUPAC name is benzyl (2S)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate
PubChem CID141329588
Molecular FormulaC22H22O8
Molecular Weight414.41 g/mol
Exact Mass414.13
IUPAC Namebenzyl (2S)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate
SMILESCC(=O)Oc1ccc(C[C@H](OC(C)=O)C(=O)OCc2ccccc2)cc1OC(C)=O
InChIInChI=1S/C22H22O8/c1-14(23)28-19-10-9-18(11-20(19)29-15(2)24)12-21(30-16(3)25)22(26)27-13-17-7-5-4-6-8-17/h4-11,21H,12-13H2,1-3H3/t21-/m0/s1
InChIKeyPEODBNPJJMTLOH-NRFANRHFSA-N
XLogP2.75
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 3048781
methyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-benzylsulfanylpropanoate
CID 78071346
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-propanoyloxypropanoate
CID 123604883
benzyl (2S)-2-amino-3-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]propanoate
CID 102062435
benzyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 22788095
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788073
methyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-2-benzylsulfanylpropanoate
CID 141329586
[2-acetyloxy-4-(2-amino-3-hydroxypropyl)phenyl] acetate
CID 170892206
[(2S)-1-oxo-1-[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-acetyloxypropanoate
CID 126688929
[1-oxo-1-[1-oxo-1-[1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 2-acetyloxypropanoate
CID 126688958
benzyl (2R)-3-naphthalen-2-yl-2-(2-naphthalen-2-ylacetyl)oxypropanoate
CID 153297044
[(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate
CID 91325742

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate?
The IUPAC name of benzyl (2S)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate (CID 141329588) is benzyl (2S)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate.
What is the SMILES notation for benzyl (2S)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate?
The canonical SMILES for benzyl (2S)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate is CC(=O)Oc1ccc(C[C@H](OC(C)=O)C(=O)OCc2ccccc2)cc1OC(C)=O.
What is the InChIKey of benzyl (2S)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate?
The InChIKey is PEODBNPJJMTLOH-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22O8/c1-14(23)28-19-10-9-18(11-20(19)29-15(2)24)12-21(30-16(3)25)22(26)27-13-17-7-5-4-6-8-17/h4-11,21H,12-13H2,1-3H3/t21-/m0/s1.
What are the key properties of benzyl (2S)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate?
benzyl (2S)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate has a molecular weight of 414.41 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate is sourced from PubChem (CID 141329588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).