methyl 2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate

C16H18O8 — CID 45268011

IUPACmethyl 2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(OC(C)=O)c(OC(C)=O)c1)OC(C)=O
InChIInChI=1S/C16H18O8/c1-9(17)22-13-6-5-12(7-14(13)23-10(2)18)8-15(16(20)21-4)24-11(3)19/h5-7,15H,8H2,1-4H3
InChIKeyGICBCXVRCZFBEW-UHFFFAOYSA-N
MW338.31 g/mol
LogP1.18
Rot. Bonds6

About methyl 2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate

methyl 2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate (PubChem CID 45268011) has the molecular formula C16H18O8 and a molecular weight of 338.31 g/mol. Its IUPAC name is methyl 2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate
PubChem CID45268011
Molecular FormulaC16H18O8
Molecular Weight338.31 g/mol
Exact Mass338.10
IUPAC Namemethyl 2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(OC(C)=O)c(OC(C)=O)c1)OC(C)=O
InChIInChI=1S/C16H18O8/c1-9(17)22-13-6-5-12(7-14(13)23-10(2)18)8-15(16(20)21-4)24-11(3)19/h5-7,15H,8H2,1-4H3
InChIKeyGICBCXVRCZFBEW-UHFFFAOYSA-N
XLogP1.18
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate?
The IUPAC name of methyl 2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate (CID 45268011) is methyl 2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate.
What is the SMILES notation for methyl 2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate?
The canonical SMILES for methyl 2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate is COC(=O)C(Cc1ccc(OC(C)=O)c(OC(C)=O)c1)OC(C)=O.
What is the InChIKey of methyl 2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate?
The InChIKey is GICBCXVRCZFBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O8/c1-9(17)22-13-6-5-12(7-14(13)23-10(2)18)8-15(16(20)21-4)24-11(3)19/h5-7,15H,8H2,1-4H3.
What are the key properties of methyl 2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate?
methyl 2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate has a molecular weight of 338.31 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate is sourced from PubChem (CID 45268011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).