4,5-diacetyloxy-2-methoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzoic acid

C26H30O16 — CID 163024082

IUPAC4,5-diacetyloxy-2-methoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzoic acid
SMILESCOc1c(C(=O)O)cc(OC(C)=O)c(OC(C)=O)c1C1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C26H30O16/c1-10(27)36-9-18-22(39-13(4)30)24(40-14(5)31)25(41-15(6)32)23(42-18)19-20(35-7)16(26(33)34)8-17(37-11(2)28)21(19)38-12(3)29/h8,18,22-25H,9H2,1-7H3,(H,33,34)
InChIKeyLYLJPRYWMSIMRQ-UHFFFAOYSA-N
MW598.51 g/mol
LogP1.04
Rot. Bonds10

About 4,5-diacetyloxy-2-methoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzoic acid

4,5-diacetyloxy-2-methoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzoic acid (PubChem CID 163024082) has the molecular formula C26H30O16 and a molecular weight of 598.51 g/mol. Its IUPAC name is 4,5-diacetyloxy-2-methoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzoic acid.

Molecular Properties

Compound Name4,5-diacetyloxy-2-methoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzoic acid
PubChem CID163024082
Molecular FormulaC26H30O16
Molecular Weight598.51 g/mol
Exact Mass598.15
IUPAC Name4,5-diacetyloxy-2-methoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzoic acid
SMILESCOc1c(C(=O)O)cc(OC(C)=O)c(OC(C)=O)c1C1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C26H30O16/c1-10(27)36-9-18-22(39-13(4)30)24(40-14(5)31)25(41-15(6)32)23(42-18)19-20(35-7)16(26(33)34)8-17(37-11(2)28)21(19)38-12(3)29/h8,18,22-25H,9H2,1-7H3,(H,33,34)
InChIKeyLYLJPRYWMSIMRQ-UHFFFAOYSA-N
XLogP1.04
TPSA213.56 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.51
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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 4,5-diacetyloxy-2-methoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzoic acid?
The IUPAC name of 4,5-diacetyloxy-2-methoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzoic acid (CID 163024082) is 4,5-diacetyloxy-2-methoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzoic acid.
What is the SMILES notation for 4,5-diacetyloxy-2-methoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzoic acid?
The canonical SMILES for 4,5-diacetyloxy-2-methoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzoic acid is COc1c(C(=O)O)cc(OC(C)=O)c(OC(C)=O)c1C1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of 4,5-diacetyloxy-2-methoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzoic acid?
The InChIKey is LYLJPRYWMSIMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O16/c1-10(27)36-9-18-22(39-13(4)30)24(40-14(5)31)25(41-15(6)32)23(42-18)19-20(35-7)16(26(33)34)8-17(37-11(2)28)21(19)38-12(3)29/h8,18,22-25H,9H2,1-7H3,(H,33,34).
What are the key properties of 4,5-diacetyloxy-2-methoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzoic acid?
4,5-diacetyloxy-2-methoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzoic acid has a molecular weight of 598.51 g/mol, XLogP of 1.04, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diacetyloxy-2-methoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzoic acid is sourced from PubChem (CID 163024082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).