[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-(aminomethoxy)-5-methyl-4-oxohexanoate

C37H63NO5 — CID 175621198

IUPAC[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-(aminomethoxy)-5-methyl-4-oxohexanoate
SMILESCc1c(C)c2c(c(C)c1OC(=O)CCC(=O)C(C)(C)OCN)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C37H63NO5/c1-25(2)14-11-15-26(3)16-12-17-27(4)18-13-22-37(10)23-21-31-30(7)34(28(5)29(6)35(31)43-37)42-33(40)20-19-32(39)36(8,9)41-24-38/h25-27H,11-24,38H2,1-10H3
InChIKeyJPCFKZQKYLFBLU-UHFFFAOYSA-N
MW601.91 g/mol
LogP9.10
Rot. Bonds19

About [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-(aminomethoxy)-5-methyl-4-oxohexanoate

[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-(aminomethoxy)-5-methyl-4-oxohexanoate (PubChem CID 175621198) has the molecular formula C37H63NO5 and a molecular weight of 601.91 g/mol. Its IUPAC name is [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-(aminomethoxy)-5-methyl-4-oxohexanoate.

Molecular Properties

Compound Name[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-(aminomethoxy)-5-methyl-4-oxohexanoate
PubChem CID175621198
Molecular FormulaC37H63NO5
Molecular Weight601.91 g/mol
Exact Mass601.47
IUPAC Name[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-(aminomethoxy)-5-methyl-4-oxohexanoate
SMILESCc1c(C)c2c(c(C)c1OC(=O)CCC(=O)C(C)(C)OCN)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C37H63NO5/c1-25(2)14-11-15-26(3)16-12-17-27(4)18-13-22-37(10)23-21-31-30(7)34(28(5)29(6)35(31)43-37)42-33(40)20-19-32(39)36(8,9)41-24-38/h25-27H,11-24,38H2,1-10H3
InChIKeyJPCFKZQKYLFBLU-UHFFFAOYSA-N
XLogP9.10
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.91
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanoate
CID 91392163
1-O-(2-methoxyethyl) 4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate
CID 131976891
[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dodecanoate
CID 163104889
2-aminoacetic acid;(2S)-2-amino-5-oxo-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid
CID 122555771
1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-O-(2,4,6-triiodophenyl) butanedioate
CID 71715415
[(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
CID 7059472
[(2S)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate
CID 11376297
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 3-(3-hydroxyoxiran-2-yl)propanoate
CID 145081796
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-[2-hydroxyethyl-[3-[2-hydroxyethyl-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]propyl]amino]-4-oxobutanoate
CID 102372750
4-oxo-4-[[2-oxo-2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]ethyl]amino]butanoic acid
CID 155629610
phosphane;[(2R)-2,5,7,8-tetramethyl-2-[(4S,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-methylbutanoate
CID 155713441
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-(2-methoxyethyldisulfanyl)butanoate
CID 58608035

Frequently Asked Questions

What is the IUPAC name of [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-(aminomethoxy)-5-methyl-4-oxohexanoate?
The IUPAC name of [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-(aminomethoxy)-5-methyl-4-oxohexanoate (CID 175621198) is [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-(aminomethoxy)-5-methyl-4-oxohexanoate.
What is the SMILES notation for [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-(aminomethoxy)-5-methyl-4-oxohexanoate?
The canonical SMILES for [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-(aminomethoxy)-5-methyl-4-oxohexanoate is Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)C(C)(C)OCN)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] 5-(aminomethoxy)-5-methyl-4-oxohexanoate?
The InChIKey is JPCFKZQKYLFBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H63NO5/c1-25(2)14-11-15-26(3)16-12-17-27(4)18-13-22-37(10)23-21-31-30(7)34(28(5)29(6)35(31)43-37)42-33(40)20-19-32(39)36(8,9)41-24-38/h25-27H,11-24,38H2,1-10H3.
What are the key properties of [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-(aminomethoxy)-5-methyl-4-oxohexanoate?
[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-(aminomethoxy)-5-methyl-4-oxohexanoate has a molecular weight of 601.91 g/mol, XLogP of 9.10, 19 rotatable bonds, 1 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] 5-(aminomethoxy)-5-methyl-4-oxohexanoate is sourced from PubChem (CID 175621198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).