[4-hydroxy-2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]phenyl] 2-hydroxy-5-methylbenzoate

C44H60O7 — CID 54040075

About [4-hydroxy-2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]phenyl] 2-hydroxy-5-methylbenzoate

[4-hydroxy-2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]phenyl] 2-hydroxy-5-methylbenzoate (PubChem CID 54040075) has the molecular formula C44H60O7 and a molecular weight of 700.96 g/mol. Its IUPAC name is [4-hydroxy-2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]phenyl] 2-hydroxy-5-methylbenzoate.

Molecular Properties

• Compound Name: [4-hydroxy-2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]phenyl] 2-hydroxy-5-methylbenzoate
• PubChem CID: 54040075
• Molecular Formula: C44H60O7
• Molecular Weight: 700.96 g/mol
• Exact Mass: 700.43
• IUPAC Name: [4-hydroxy-2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]phenyl] 2-hydroxy-5-methylbenzoate
• SMILES: Cc1ccc(O)c(C(=O)Oc2ccc(O)cc2C(=O)Oc2c(C)c(C)c3c(c2C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O3)c1
• InChI: InChI=1S/C44H60O7/c1-27(2)13-10-14-28(3)15-11-16-29(4)17-12-23-44(9)24-22-35-33(8)40(31(6)32(7)41(35)51-44)50-43(48)37-26-34(45)19-21-39(37)49-42(47)36-25-30(5)18-20-38(36)46/h18-21,25-29,45-46H,10-17,22-24H2,1-9H3
• InChIKey: LLRRJUVIXJXRKV-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.96
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]phenyl] 2-hydroxy-5-methylbenzoate?

The IUPAC name of [4-hydroxy-2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]phenyl] 2-hydroxy-5-methylbenzoate (CID 54040075) is [4-hydroxy-2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]phenyl] 2-hydroxy-5-methylbenzoate.

What is the SMILES notation for [4-hydroxy-2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]phenyl] 2-hydroxy-5-methylbenzoate?

The canonical SMILES for [4-hydroxy-2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]phenyl] 2-hydroxy-5-methylbenzoate is Cc1ccc(O)c(C(=O)Oc2ccc(O)cc2C(=O)Oc2c(C)c(C)c3c(c2C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O3)c1.

What is the InChIKey of [4-hydroxy-2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]phenyl] 2-hydroxy-5-methylbenzoate?

The InChIKey is LLRRJUVIXJXRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60O7/c1-27(2)13-10-14-28(3)15-11-16-29(4)17-12-23-44(9)24-22-35-33(8)40(31(6)32(7)41(35)51-44)50-43(48)37-26-34(45)19-21-39(37)49-42(47)36-25-30(5)18-20-38(36)46/h18-21,25-29,45-46H,10-17,22-24H2,1-9H3.

What are the key properties of [4-hydroxy-2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]phenyl] 2-hydroxy-5-methylbenzoate?

[4-hydroxy-2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]phenyl] 2-hydroxy-5-methylbenzoate has a molecular weight of 700.96 g/mol, XLogP of 11.29, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-hydroxy-2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]phenyl] 2-hydroxy-5-methylbenzoate is sourced from PubChem (CID 54040075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).