1-O-[3-[(E)-4-(3,4-dihydroxyphenyl)but-3-enoyl]oxy-2-hydroxypropyl] 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate

C26H36O10 — CID 129174189

IUPAC1-O-[3-[(E)-4-(3,4-dihydroxyphenyl)but-3-enoyl]oxy-2-hydroxypropyl] 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCC1CO1)C(=O)OCC(O)COC(=O)C/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C26H36O10/c1-5-26(4,16-25(2,3)23(31)36-15-19-14-33-19)24(32)35-13-18(27)12-34-22(30)8-6-7-17-9-10-20(28)21(29)11-17/h6-7,9-11,18-19,27-29H,5,8,12-16H2,1-4H3/b7-6+
InChIKeyIIDRQAYOAHADAV-VOTSOKGWSA-N
MW508.56 g/mol
LogP2.72
Rot. Bonds14

About 1-O-[3-[(E)-4-(3,4-dihydroxyphenyl)but-3-enoyl]oxy-2-hydroxypropyl] 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate

1-O-[3-[(E)-4-(3,4-dihydroxyphenyl)but-3-enoyl]oxy-2-hydroxypropyl] 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 129174189) has the molecular formula C26H36O10 and a molecular weight of 508.56 g/mol. Its IUPAC name is 1-O-[3-[(E)-4-(3,4-dihydroxyphenyl)but-3-enoyl]oxy-2-hydroxypropyl] 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-[3-[(E)-4-(3,4-dihydroxyphenyl)but-3-enoyl]oxy-2-hydroxypropyl] 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID129174189
Molecular FormulaC26H36O10
Molecular Weight508.56 g/mol
Exact Mass508.23
IUPAC Name1-O-[3-[(E)-4-(3,4-dihydroxyphenyl)but-3-enoyl]oxy-2-hydroxypropyl] 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCC1CO1)C(=O)OCC(O)COC(=O)C/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C26H36O10/c1-5-26(4,16-25(2,3)23(31)36-15-19-14-33-19)24(32)35-13-18(27)12-34-22(30)8-6-7-17-9-10-20(28)21(29)11-17/h6-7,9-11,18-19,27-29H,5,8,12-16H2,1-4H3/b7-6+
InChIKeyIIDRQAYOAHADAV-VOTSOKGWSA-N
XLogP2.72
TPSA152.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[3-[(E)-4-(3,4-dihydroxyphenyl)but-3-enoyl]oxy-2-hydroxypropyl] 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of 1-O-[3-[(E)-4-(3,4-dihydroxyphenyl)but-3-enoyl]oxy-2-hydroxypropyl] 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate (CID 129174189) is 1-O-[3-[(E)-4-(3,4-dihydroxyphenyl)but-3-enoyl]oxy-2-hydroxypropyl] 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-[3-[(E)-4-(3,4-dihydroxyphenyl)but-3-enoyl]oxy-2-hydroxypropyl] 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for 1-O-[3-[(E)-4-(3,4-dihydroxyphenyl)but-3-enoyl]oxy-2-hydroxypropyl] 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OCC1CO1)C(=O)OCC(O)COC(=O)C/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of 1-O-[3-[(E)-4-(3,4-dihydroxyphenyl)but-3-enoyl]oxy-2-hydroxypropyl] 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is IIDRQAYOAHADAV-VOTSOKGWSA-N. The full InChI is InChI=1S/C26H36O10/c1-5-26(4,16-25(2,3)23(31)36-15-19-14-33-19)24(32)35-13-18(27)12-34-22(30)8-6-7-17-9-10-20(28)21(29)11-17/h6-7,9-11,18-19,27-29H,5,8,12-16H2,1-4H3/b7-6+.
What are the key properties of 1-O-[3-[(E)-4-(3,4-dihydroxyphenyl)but-3-enoyl]oxy-2-hydroxypropyl] 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate?
1-O-[3-[(E)-4-(3,4-dihydroxyphenyl)but-3-enoyl]oxy-2-hydroxypropyl] 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 508.56 g/mol, XLogP of 2.72, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-[(E)-4-(3,4-dihydroxyphenyl)but-3-enoyl]oxy-2-hydroxypropyl] 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 129174189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).