(2S)-3,3,4,4-tetradeuterio-2-[(4R,8S)-1,1-dideuterio-4,8,12-trimethyltridecyl]-2,5,7,8-tetramethylchromen-6-ol

C29H50O2 — CID 141468621

IUPAC(2S)-3,3,4,4-tetradeuterio-2-[(4R,8S)-1,1-dideuterio-4,8,12-trimethyltridecyl]-2,5,7,8-tetramethylchromen-6-ol
SMILES[2H]C1([2H])c2c(C)c(O)c(C)c(C)c2O[C@@](C)(C([2H])([2H])CC[C@H](C)CCC[C@@H](C)CCCC(C)C)C1([2H])[2H]
InChIInChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22+,29-/m0/s1/i17D2,18D2,19D2
InChIKeyGVJHHUAWPYXKBD-POQFCDALSA-N
MW436.75 g/mol
LogP8.84
Rot. Bonds12

About (2S)-3,3,4,4-tetradeuterio-2-[(4R,8S)-1,1-dideuterio-4,8,12-trimethyltridecyl]-2,5,7,8-tetramethylchromen-6-ol

(2S)-3,3,4,4-tetradeuterio-2-[(4R,8S)-1,1-dideuterio-4,8,12-trimethyltridecyl]-2,5,7,8-tetramethylchromen-6-ol (PubChem CID 141468621) has the molecular formula C29H50O2 and a molecular weight of 436.75 g/mol. Its IUPAC name is (2S)-3,3,4,4-tetradeuterio-2-[(4R,8S)-1,1-dideuterio-4,8,12-trimethyltridecyl]-2,5,7,8-tetramethylchromen-6-ol.

Molecular Properties

Compound Name(2S)-3,3,4,4-tetradeuterio-2-[(4R,8S)-1,1-dideuterio-4,8,12-trimethyltridecyl]-2,5,7,8-tetramethylchromen-6-ol
PubChem CID141468621
Molecular FormulaC29H50O2
Molecular Weight436.75 g/mol
Exact Mass436.42
IUPAC Name(2S)-3,3,4,4-tetradeuterio-2-[(4R,8S)-1,1-dideuterio-4,8,12-trimethyltridecyl]-2,5,7,8-tetramethylchromen-6-ol
SMILES[2H]C1([2H])c2c(C)c(O)c(C)c(C)c2O[C@@](C)(C([2H])([2H])CC[C@H](C)CCC[C@@H](C)CCCC(C)C)C1([2H])[2H]
InChIInChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22+,29-/m0/s1/i17D2,18D2,19D2
InChIKeyGVJHHUAWPYXKBD-POQFCDALSA-N
XLogP8.84
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.75
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-3,3,4,4-tetradeuterio-2-[(4R,8S)-1,1-dideuterio-4,8,12-trimethyltridecyl]-2,5,7,8-tetramethylchromen-6-ol with MolForge

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Related Compounds

(2S)-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;hydrochloride
CID 141451505
methane;2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 158950682
2,5,7,8-tetramethyl-2-(5,10,14-trimethylpentadecyl)-3,4-dihydrochromen-6-ol
CID 123549807
calcium;hydride;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
CID 173034485
sulfuric acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 175105897
2,5,7,8-tetramethyl-2-(5-methylhexyl)-3,4-dihydrochromen-6-ol
CID 58280984
(E)-but-2-enedioic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 174773601
(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
dodecanedioic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 175067770
decanedioic acid;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
CID 66664845
(2R)-2,5,7,8-tetramethyl-2-(12-methyltridecyl)-3,4-dihydrochromen-6-ol
CID 147729867
2-(4,8-dimethyldodecyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
CID 20758468

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3,4,4-tetradeuterio-2-[(4R,8S)-1,1-dideuterio-4,8,12-trimethyltridecyl]-2,5,7,8-tetramethylchromen-6-ol?
The IUPAC name of (2S)-3,3,4,4-tetradeuterio-2-[(4R,8S)-1,1-dideuterio-4,8,12-trimethyltridecyl]-2,5,7,8-tetramethylchromen-6-ol (CID 141468621) is (2S)-3,3,4,4-tetradeuterio-2-[(4R,8S)-1,1-dideuterio-4,8,12-trimethyltridecyl]-2,5,7,8-tetramethylchromen-6-ol.
What is the SMILES notation for (2S)-3,3,4,4-tetradeuterio-2-[(4R,8S)-1,1-dideuterio-4,8,12-trimethyltridecyl]-2,5,7,8-tetramethylchromen-6-ol?
The canonical SMILES for (2S)-3,3,4,4-tetradeuterio-2-[(4R,8S)-1,1-dideuterio-4,8,12-trimethyltridecyl]-2,5,7,8-tetramethylchromen-6-ol is [2H]C1([2H])c2c(C)c(O)c(C)c(C)c2O[C@@](C)(C([2H])([2H])CC[C@H](C)CCC[C@@H](C)CCCC(C)C)C1([2H])[2H].
What is the InChIKey of (2S)-3,3,4,4-tetradeuterio-2-[(4R,8S)-1,1-dideuterio-4,8,12-trimethyltridecyl]-2,5,7,8-tetramethylchromen-6-ol?
The InChIKey is GVJHHUAWPYXKBD-POQFCDALSA-N. The full InChI is InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22+,29-/m0/s1/i17D2,18D2,19D2.
What are the key properties of (2S)-3,3,4,4-tetradeuterio-2-[(4R,8S)-1,1-dideuterio-4,8,12-trimethyltridecyl]-2,5,7,8-tetramethylchromen-6-ol?
(2S)-3,3,4,4-tetradeuterio-2-[(4R,8S)-1,1-dideuterio-4,8,12-trimethyltridecyl]-2,5,7,8-tetramethylchromen-6-ol has a molecular weight of 436.75 g/mol, XLogP of 8.84, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3,4,4-tetradeuterio-2-[(4R,8S)-1,1-dideuterio-4,8,12-trimethyltridecyl]-2,5,7,8-tetramethylchromen-6-ol is sourced from PubChem (CID 141468621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).