4-O-[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] (Z)-but-2-enedioate

C39H58O10 — CID 54684385

About 4-O-[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] (Z)-but-2-enedioate

4-O-[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] (Z)-but-2-enedioate (PubChem CID 54684385) has the molecular formula C39H58O10 and a molecular weight of 686.88 g/mol. Its IUPAC name is 4-O-[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] (Z)-but-2-enedioate.

Molecular Properties

• Compound Name: 4-O-[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] (Z)-but-2-enedioate
• PubChem CID: 54684385
• Molecular Formula: C39H58O10
• Molecular Weight: 686.88 g/mol
• Exact Mass: 686.40
• IUPAC Name: 4-O-[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] (Z)-but-2-enedioate
• SMILES: Cc1c(C)c2c(c(C)c1OC(=O)/C=C\C(=O)OC1=C(O)C(C(O)CO)OC1=O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
• InChI: InChI=1S/C39H58O10/c1-23(2)12-9-13-24(3)14-10-15-25(4)16-11-20-39(8)21-19-29-28(7)34(26(5)27(6)35(29)49-39)46-31(42)17-18-32(43)47-37-33(44)36(30(41)22-40)48-38(37)45/h17-18,23-25,30,36,40-41,44H,9-16,19-22H2,1-8H3/b18-17-
• InChIKey: XDDAGVUFLQKVEA-ZCXUNETKSA-N
• XLogP: 7.19
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.88
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] (Z)-but-2-enedioate?

The IUPAC name of 4-O-[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] (Z)-but-2-enedioate (CID 54684385) is 4-O-[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] (Z)-but-2-enedioate.

What is the SMILES notation for 4-O-[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] (Z)-but-2-enedioate?

The canonical SMILES for 4-O-[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] (Z)-but-2-enedioate is Cc1c(C)c2c(c(C)c1OC(=O)/C=C\C(=O)OC1=C(O)C(C(O)CO)OC1=O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.

What is the InChIKey of 4-O-[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] (Z)-but-2-enedioate?

The InChIKey is XDDAGVUFLQKVEA-ZCXUNETKSA-N. The full InChI is InChI=1S/C39H58O10/c1-23(2)12-9-13-24(3)14-10-15-25(4)16-11-20-39(8)21-19-29-28(7)34(26(5)27(6)35(29)49-39)46-31(42)17-18-32(43)47-37-33(44)36(30(41)22-40)48-38(37)45/h17-18,23-25,30,36,40-41,44H,9-16,19-22H2,1-8H3/b18-17-.

What are the key properties of 4-O-[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] (Z)-but-2-enedioate?

4-O-[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] (Z)-but-2-enedioate has a molecular weight of 686.88 g/mol, XLogP of 7.19, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] (Z)-but-2-enedioate is sourced from PubChem (CID 54684385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).