4-[[(2R)-2-(hexadecylcarbamoyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid;(2R)-N-hexadecyl-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;methane;oxolane-2,5-dione

C69H114N2O12 — CID 160794707

About 4-[[(2R)-2-(hexadecylcarbamoyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid;(2R)-N-hexadecyl-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;methane;oxolane-2,5-dione

4-[[(2R)-2-(hexadecylcarbamoyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid;(2R)-N-hexadecyl-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;methane;oxolane-2,5-dione (PubChem CID 160794707) has the molecular formula C69H114N2O12 and a molecular weight of 1163.67 g/mol. Its IUPAC name is 4-[[(2R)-2-(hexadecylcarbamoyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid;(2R)-N-hexadecyl-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;methane;oxolane-2,5-dione.

Molecular Properties

• Compound Name: 4-[[(2R)-2-(hexadecylcarbamoyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid;(2R)-N-hexadecyl-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;methane;oxolane-2,5-dione
• PubChem CID: 160794707
• Molecular Formula: C69H114N2O12
• Molecular Weight: 1163.67 g/mol
• Exact Mass: 1162.84
• IUPAC Name: 4-[[(2R)-2-(hexadecylcarbamoyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid;(2R)-N-hexadecyl-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;methane;oxolane-2,5-dione
• SMILES: C.CCCCCCCCCCCCCCCCNC(=O)[C@@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1.CCCCCCCCCCCCCCCCNC(=O)[C@@]1(C)CCc2c(C)c(OC(=O)CCC(=O)O)c(C)c(C)c2O1.O=C1CCC(=O)O1
• InChI: InChI=1S/C34H55NO6.C30H51NO3.C4H4O3.CH4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-35-33(39)34(5)23-22-28-27(4)31(25(2)26(3)32(28)41-34)40-30(38)21-20-29(36)37;1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31-29(33)30(5)21-20-26-25(4)27(32)23(2)24(3)28(26)34-30;5-3-1-2-4(6)7-3;/h6-24H2,1-5H3,(H,35,39)(H,36,37);32H,6-22H2,1-5H3,(H,31,33);1-2H2;1H4/t34-;30-;;/m11../s1
• InChIKey: SCHCBELZADLRSM-JRCHYANTSA-N
• XLogP: 16.55
• TPSA: 203.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.67
LogP ≤ 5	16.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-(hexadecylcarbamoyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid;(2R)-N-hexadecyl-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;methane;oxolane-2,5-dione?

The IUPAC name of 4-[[(2R)-2-(hexadecylcarbamoyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid;(2R)-N-hexadecyl-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;methane;oxolane-2,5-dione (CID 160794707) is 4-[[(2R)-2-(hexadecylcarbamoyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid;(2R)-N-hexadecyl-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;methane;oxolane-2,5-dione.

What is the SMILES notation for 4-[[(2R)-2-(hexadecylcarbamoyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid;(2R)-N-hexadecyl-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;methane;oxolane-2,5-dione?

The canonical SMILES for 4-[[(2R)-2-(hexadecylcarbamoyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid;(2R)-N-hexadecyl-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;methane;oxolane-2,5-dione is C.CCCCCCCCCCCCCCCCNC(=O)[C@@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1.CCCCCCCCCCCCCCCCNC(=O)[C@@]1(C)CCc2c(C)c(OC(=O)CCC(=O)O)c(C)c(C)c2O1.O=C1CCC(=O)O1.

What is the InChIKey of 4-[[(2R)-2-(hexadecylcarbamoyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid;(2R)-N-hexadecyl-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;methane;oxolane-2,5-dione?

The InChIKey is SCHCBELZADLRSM-JRCHYANTSA-N. The full InChI is InChI=1S/C34H55NO6.C30H51NO3.C4H4O3.CH4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-35-33(39)34(5)23-22-28-27(4)31(25(2)26(3)32(28)41-34)40-30(38)21-20-29(36)37;1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31-29(33)30(5)21-20-26-25(4)27(32)23(2)24(3)28(26)34-30;5-3-1-2-4(6)7-3;/h6-24H2,1-5H3,(H,35,39)(H,36,37);32H,6-22H2,1-5H3,(H,31,33);1-2H2;1H4/t34-;30-;;/m11../s1.

What are the key properties of 4-[[(2R)-2-(hexadecylcarbamoyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid;(2R)-N-hexadecyl-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;methane;oxolane-2,5-dione?

4-[[(2R)-2-(hexadecylcarbamoyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid;(2R)-N-hexadecyl-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;methane;oxolane-2,5-dione has a molecular weight of 1163.67 g/mol, XLogP of 16.55, 36 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-2-(hexadecylcarbamoyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid;(2R)-N-hexadecyl-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;methane;oxolane-2,5-dione is sourced from PubChem (CID 160794707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).