methyl 4-[[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxymethyl]benzoate

C38H58O4 — CID 46830102

IUPACmethyl 4-[[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2c(C)c(C)c3c(c2C)CC[C@@](C)(CCCC(C)CCCC(C)CCCC(C)C)O3)cc1
InChIInChI=1S/C38H58O4/c1-26(2)13-10-14-27(3)15-11-16-28(4)17-12-23-38(8)24-22-34-31(7)35(29(5)30(6)36(34)42-38)41-25-32-18-20-33(21-19-32)37(39)40-9/h18-21,26-28H,10-17,22-25H2,1-9H3/t27?,28?,38-/m1/s1
InChIKeyRGAVVINSIIVZAI-FCPKSKQUSA-N
MW578.88 g/mol
LogP10.50
Rot. Bonds16

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

methyl 4-[[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxymethyl]benzoate (PubChem CID 46830102) has the molecular formula C38H58O4 and a molecular weight of 578.88 g/mol. Its IUPAC name is methyl 4-[[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxymethyl]benzoate
PubChem CID46830102
Molecular FormulaC38H58O4
Molecular Weight578.88 g/mol
Exact Mass578.43
IUPAC Namemethyl 4-[[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2c(C)c(C)c3c(c2C)CC[C@@](C)(CCCC(C)CCCC(C)CCCC(C)C)O3)cc1
InChIInChI=1S/C38H58O4/c1-26(2)13-10-14-27(3)15-11-16-28(4)17-12-23-38(8)24-22-34-31(7)35(29(5)30(6)36(34)42-38)41-25-32-18-20-33(21-19-32)37(39)40-9/h18-21,26-28H,10-17,22-25H2,1-9H3/t27?,28?,38-/m1/s1
InChIKeyRGAVVINSIIVZAI-FCPKSKQUSA-N
XLogP10.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.88
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxymethyl]benzoate with MolForge

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Related Compounds

(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 146823201
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 5-ethylpyridine-2-carboxylate
CID 70485668
[(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
CID 7059472
(2R)-2,5,7,8-tetramethyl-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 11992150
(2R)-2,5,7,8-tetramethyl-6-phenylmethoxy-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromene
CID 71540904
methyl 3,7,11-trimethyl-2-[2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)acetyl]dodec-4-enoate
CID 54165913
2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]ethanamine
CID 50941370
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] butanoate
CID 91392163
2-[carboxymethyl-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]amino]acetic acid
CID 140718102
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-amino-3-sulfanylpropanoate
CID 10143366
1-O-methyl 5-O-[(2S)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate
CID 155713388

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxymethyl]benzoate (CID 46830102) is methyl 4-[[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxymethyl]benzoate is COC(=O)c1ccc(COc2c(C)c(C)c3c(c2C)CC[C@@](C)(CCCC(C)CCCC(C)CCCC(C)C)O3)cc1.
What is the InChIKey of methyl 4-[[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxymethyl]benzoate?
The InChIKey is RGAVVINSIIVZAI-FCPKSKQUSA-N. The full InChI is InChI=1S/C38H58O4/c1-26(2)13-10-14-27(3)15-11-16-28(4)17-12-23-38(8)24-22-34-31(7)35(29(5)30(6)36(34)42-38)41-25-32-18-20-33(21-19-32)37(39)40-9/h18-21,26-28H,10-17,22-25H2,1-9H3/t27?,28?,38-/m1/s1.
What are the key properties of methyl 4-[[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxymethyl]benzoate?
methyl 4-[[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxymethyl]benzoate has a molecular weight of 578.88 g/mol, XLogP of 10.50, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxymethyl]benzoate is sourced from PubChem (CID 46830102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).