[3-acetyloxy-2-(4-acetyloxy-3-methoxyphenyl)-3-[4-[1,3-diacetyloxy-1-(4-acetyloxy-3,5-dimethoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propyl] acetate

C40H46O17 — CID 50909256

IUPAC[3-acetyloxy-2-(4-acetyloxy-3-methoxyphenyl)-3-[4-[1,3-diacetyloxy-1-(4-acetyloxy-3,5-dimethoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propyl] acetate
SMILESCOc1cc(C(COC(C)=O)C(OC(C)=O)c2ccc(OC(COC(C)=O)C(OC(C)=O)c3cc(OC)c(OC(C)=O)c(OC)c3)c(OC)c2)ccc1OC(C)=O
InChIInChI=1S/C40H46O17/c1-21(41)51-19-30(27-11-13-31(53-23(3)43)33(15-27)47-7)38(54-24(4)44)28-12-14-32(34(16-28)48-8)57-37(20-52-22(2)42)39(55-25(5)45)29-17-35(49-9)40(56-26(6)46)36(18-29)50-10/h11-18,30,37-39H,19-20H2,1-10H3
InChIKeyLWYODKHODMMBSC-UHFFFAOYSA-N
MW798.79 g/mol
LogP5.14
Rot. Bonds19

About [3-acetyloxy-2-(4-acetyloxy-3-methoxyphenyl)-3-[4-[1,3-diacetyloxy-1-(4-acetyloxy-3,5-dimethoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propyl] acetate

[3-acetyloxy-2-(4-acetyloxy-3-methoxyphenyl)-3-[4-[1,3-diacetyloxy-1-(4-acetyloxy-3,5-dimethoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propyl] acetate (PubChem CID 50909256) has the molecular formula C40H46O17 and a molecular weight of 798.79 g/mol. Its IUPAC name is [3-acetyloxy-2-(4-acetyloxy-3-methoxyphenyl)-3-[4-[1,3-diacetyloxy-1-(4-acetyloxy-3,5-dimethoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-(4-acetyloxy-3-methoxyphenyl)-3-[4-[1,3-diacetyloxy-1-(4-acetyloxy-3,5-dimethoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propyl] acetate
PubChem CID50909256
Molecular FormulaC40H46O17
Molecular Weight798.79 g/mol
Exact Mass798.27
IUPAC Name[3-acetyloxy-2-(4-acetyloxy-3-methoxyphenyl)-3-[4-[1,3-diacetyloxy-1-(4-acetyloxy-3,5-dimethoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propyl] acetate
SMILESCOc1cc(C(COC(C)=O)C(OC(C)=O)c2ccc(OC(COC(C)=O)C(OC(C)=O)c3cc(OC)c(OC(C)=O)c(OC)c3)c(OC)c2)ccc1OC(C)=O
InChIInChI=1S/C40H46O17/c1-21(41)51-19-30(27-11-13-31(53-23(3)43)33(15-27)47-7)38(54-24(4)44)28-12-14-32(34(16-28)48-8)57-37(20-52-22(2)42)39(55-25(5)45)29-17-35(49-9)40(56-26(6)46)36(18-29)50-10/h11-18,30,37-39H,19-20H2,1-10H3
InChIKeyLWYODKHODMMBSC-UHFFFAOYSA-N
XLogP5.14
TPSA203.95 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.79
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-(4-acetyloxy-3-methoxyphenyl)-3-[4-[1,3-diacetyloxy-1-(4-acetyloxy-3,5-dimethoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propyl] acetate?
The IUPAC name of [3-acetyloxy-2-(4-acetyloxy-3-methoxyphenyl)-3-[4-[1,3-diacetyloxy-1-(4-acetyloxy-3,5-dimethoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propyl] acetate (CID 50909256) is [3-acetyloxy-2-(4-acetyloxy-3-methoxyphenyl)-3-[4-[1,3-diacetyloxy-1-(4-acetyloxy-3,5-dimethoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propyl] acetate.
What is the SMILES notation for [3-acetyloxy-2-(4-acetyloxy-3-methoxyphenyl)-3-[4-[1,3-diacetyloxy-1-(4-acetyloxy-3,5-dimethoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propyl] acetate?
The canonical SMILES for [3-acetyloxy-2-(4-acetyloxy-3-methoxyphenyl)-3-[4-[1,3-diacetyloxy-1-(4-acetyloxy-3,5-dimethoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propyl] acetate is COc1cc(C(COC(C)=O)C(OC(C)=O)c2ccc(OC(COC(C)=O)C(OC(C)=O)c3cc(OC)c(OC(C)=O)c(OC)c3)c(OC)c2)ccc1OC(C)=O.
What is the InChIKey of [3-acetyloxy-2-(4-acetyloxy-3-methoxyphenyl)-3-[4-[1,3-diacetyloxy-1-(4-acetyloxy-3,5-dimethoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propyl] acetate?
The InChIKey is LWYODKHODMMBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46O17/c1-21(41)51-19-30(27-11-13-31(53-23(3)43)33(15-27)47-7)38(54-24(4)44)28-12-14-32(34(16-28)48-8)57-37(20-52-22(2)42)39(55-25(5)45)29-17-35(49-9)40(56-26(6)46)36(18-29)50-10/h11-18,30,37-39H,19-20H2,1-10H3.
What are the key properties of [3-acetyloxy-2-(4-acetyloxy-3-methoxyphenyl)-3-[4-[1,3-diacetyloxy-1-(4-acetyloxy-3,5-dimethoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propyl] acetate?
[3-acetyloxy-2-(4-acetyloxy-3-methoxyphenyl)-3-[4-[1,3-diacetyloxy-1-(4-acetyloxy-3,5-dimethoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propyl] acetate has a molecular weight of 798.79 g/mol, XLogP of 5.14, 19 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-(4-acetyloxy-3-methoxyphenyl)-3-[4-[1,3-diacetyloxy-1-(4-acetyloxy-3,5-dimethoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propyl] acetate is sourced from PubChem (CID 50909256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).