[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[[2-hydroxy-3-(2-methylbutan-2-yloxy)cyclopropanecarbonyl]amino]acetate

C40H67NO6 — CID 155223455

IUPAC[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[[2-hydroxy-3-(2-methylbutan-2-yloxy)cyclopropanecarbonyl]amino]acetate
SMILESCCC(C)(C)OC1C(O)C1C(=O)NCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C40H67NO6/c1-12-39(9,10)46-37-33(34(37)43)38(44)41-24-32(42)45-35-28(6)29(7)36-31(30(35)8)21-23-40(11,47-36)22-15-20-27(5)19-14-18-26(4)17-13-16-25(2)3/h25-27,33-34,37,43H,12-24H2,1-11H3,(H,41,44)
InChIKeyBZUWRYLBFZBOHO-UHFFFAOYSA-N
MW657.98 g/mol
LogP8.72
Rot. Bonds19

About [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[[2-hydroxy-3-(2-methylbutan-2-yloxy)cyclopropanecarbonyl]amino]acetate

[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[[2-hydroxy-3-(2-methylbutan-2-yloxy)cyclopropanecarbonyl]amino]acetate (PubChem CID 155223455) has the molecular formula C40H67NO6 and a molecular weight of 657.98 g/mol. Its IUPAC name is [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[[2-hydroxy-3-(2-methylbutan-2-yloxy)cyclopropanecarbonyl]amino]acetate.

Molecular Properties

Compound Name[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[[2-hydroxy-3-(2-methylbutan-2-yloxy)cyclopropanecarbonyl]amino]acetate
PubChem CID155223455
Molecular FormulaC40H67NO6
Molecular Weight657.98 g/mol
Exact Mass657.50
IUPAC Name[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[[2-hydroxy-3-(2-methylbutan-2-yloxy)cyclopropanecarbonyl]amino]acetate
SMILESCCC(C)(C)OC1C(O)C1C(=O)NCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C40H67NO6/c1-12-39(9,10)46-37-33(34(37)43)38(44)41-24-32(42)45-35-28(6)29(7)36-31(30(35)8)21-23-40(11,47-36)22-15-20-27(5)19-14-18-26(4)17-13-16-25(2)3/h25-27,33-34,37,43H,12-24H2,1-11H3,(H,41,44)
InChIKeyBZUWRYLBFZBOHO-UHFFFAOYSA-N
XLogP8.72
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.98
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[[2-hydroxy-3-(2-methylbutan-2-yloxy)cyclopropanecarbonyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[[2-hydroxy-3-(2-methylbutan-2-yloxy)cyclopropanecarbonyl]amino]acetate?
The IUPAC name of [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[[2-hydroxy-3-(2-methylbutan-2-yloxy)cyclopropanecarbonyl]amino]acetate (CID 155223455) is [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[[2-hydroxy-3-(2-methylbutan-2-yloxy)cyclopropanecarbonyl]amino]acetate.
What is the SMILES notation for [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[[2-hydroxy-3-(2-methylbutan-2-yloxy)cyclopropanecarbonyl]amino]acetate?
The canonical SMILES for [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[[2-hydroxy-3-(2-methylbutan-2-yloxy)cyclopropanecarbonyl]amino]acetate is CCC(C)(C)OC1C(O)C1C(=O)NCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.
What is the InChIKey of [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[[2-hydroxy-3-(2-methylbutan-2-yloxy)cyclopropanecarbonyl]amino]acetate?
The InChIKey is BZUWRYLBFZBOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H67NO6/c1-12-39(9,10)46-37-33(34(37)43)38(44)41-24-32(42)45-35-28(6)29(7)36-31(30(35)8)21-23-40(11,47-36)22-15-20-27(5)19-14-18-26(4)17-13-16-25(2)3/h25-27,33-34,37,43H,12-24H2,1-11H3,(H,41,44).
What are the key properties of [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[[2-hydroxy-3-(2-methylbutan-2-yloxy)cyclopropanecarbonyl]amino]acetate?
[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[[2-hydroxy-3-(2-methylbutan-2-yloxy)cyclopropanecarbonyl]amino]acetate has a molecular weight of 657.98 g/mol, XLogP of 8.72, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[[2-hydroxy-3-(2-methylbutan-2-yloxy)cyclopropanecarbonyl]amino]acetate is sourced from PubChem (CID 155223455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).