2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol

C29H50O2 — CID 12018728

IUPAC2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol
SMILESCc1c(C)c2c(c(C)c1O)C(C)C(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C29H50O2/c1-19(2)13-10-14-20(3)15-11-16-21(4)17-12-18-29(9)25(8)26-24(7)27(30)22(5)23(6)28(26)31-29/h19-21,25,30H,10-18H2,1-9H3
InChIKeyPMIMOLIQGNWOJE-UHFFFAOYSA-N
MW430.72 g/mol
LogP9.01
Rot. Bonds12

About 2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol

2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol (PubChem CID 12018728) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is 2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol.

Molecular Properties

Compound Name2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol
PubChem CID12018728
Molecular FormulaC29H50O2
Molecular Weight430.72 g/mol
Exact Mass430.38
IUPAC Name2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol
SMILESCc1c(C)c2c(c(C)c1O)C(C)C(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C29H50O2/c1-19(2)13-10-14-20(3)15-11-16-21(4)17-12-18-29(9)25(8)26-24(7)27(30)22(5)23(6)28(26)31-29/h19-21,25,30H,10-18H2,1-9H3
InChIKeyPMIMOLIQGNWOJE-UHFFFAOYSA-N
XLogP9.01
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.72
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol
CID 59260229
[(2S)-6-hydroxy-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-4-yl] acetate
CID 141478581
methane;2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 158950682
(2S)-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;hydrochloride
CID 141451505
(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-ol
CID 101360006
(2S)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-ol
CID 146544625
calcium;hydride;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
CID 173034485
5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-2,6-diol
CID 59283316
(2R)-5-[2-[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]ethyl]-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
CID 13343559
(3R)-3,5,7,8-tetramethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-6-ol
CID 171350398
2,5,7,8-tetramethyl-2-(5,10,14-trimethylpentadecyl)-3,4-dihydrochromen-6-ol
CID 123549807
sulfuric acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 175105897

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol?
The IUPAC name of 2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol (CID 12018728) is 2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol.
What is the SMILES notation for 2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol?
The canonical SMILES for 2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol is Cc1c(C)c2c(c(C)c1O)C(C)C(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.
What is the InChIKey of 2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol?
The InChIKey is PMIMOLIQGNWOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O2/c1-19(2)13-10-14-20(3)15-11-16-21(4)17-12-18-29(9)25(8)26-24(7)27(30)22(5)23(6)28(26)31-29/h19-21,25,30H,10-18H2,1-9H3.
What are the key properties of 2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol?
2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol has a molecular weight of 430.72 g/mol, XLogP of 9.01, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol is sourced from PubChem (CID 12018728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).