[(2S)-6-hydroxy-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-4-yl] acetate

C31H52O4 — CID 141478581

IUPAC[(2S)-6-hydroxy-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-4-yl] acetate
SMILESCC(=O)OC1C[C@](C)(CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)Oc2c(C)c(C)c(O)c(C)c21
InChIInChI=1S/C31H52O4/c1-20(2)13-10-14-21(3)15-11-16-22(4)17-12-18-31(9)19-27(34-26(8)32)28-25(7)29(33)23(5)24(6)30(28)35-31/h20-22,27,33H,10-19H2,1-9H3/t21-,22+,27?,31-/m0/s1
InChIKeySAJHSFHYXJCIPU-ZLHMLVIGSA-N
MW488.75 g/mol
LogP8.90
Rot. Bonds13

About [(2S)-6-hydroxy-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-4-yl] acetate

[(2S)-6-hydroxy-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-4-yl] acetate (PubChem CID 141478581) has the molecular formula C31H52O4 and a molecular weight of 488.75 g/mol. Its IUPAC name is [(2S)-6-hydroxy-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-4-yl] acetate.

Molecular Properties

Compound Name[(2S)-6-hydroxy-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-4-yl] acetate
PubChem CID141478581
Molecular FormulaC31H52O4
Molecular Weight488.75 g/mol
Exact Mass488.39
IUPAC Name[(2S)-6-hydroxy-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-4-yl] acetate
SMILESCC(=O)OC1C[C@](C)(CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)Oc2c(C)c(C)c(O)c(C)c21
InChIInChI=1S/C31H52O4/c1-20(2)13-10-14-21(3)15-11-16-22(4)17-12-18-31(9)19-27(34-26(8)32)28-25(7)29(33)23(5)24(6)30(28)35-31/h20-22,27,33H,10-19H2,1-9H3/t21-,22+,27?,31-/m0/s1
InChIKeySAJHSFHYXJCIPU-ZLHMLVIGSA-N
XLogP8.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.75
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol
CID 12018728
(2S,3S)-2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol
CID 59260229
(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
3-oxobutanoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 175492482
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
(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
[(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
CID 7059472
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

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-hydroxy-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-4-yl] acetate?
The IUPAC name of [(2S)-6-hydroxy-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-4-yl] acetate (CID 141478581) is [(2S)-6-hydroxy-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-4-yl] acetate.
What is the SMILES notation for [(2S)-6-hydroxy-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-4-yl] acetate?
The canonical SMILES for [(2S)-6-hydroxy-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-4-yl] acetate is CC(=O)OC1C[C@](C)(CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)Oc2c(C)c(C)c(O)c(C)c21.
What is the InChIKey of [(2S)-6-hydroxy-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-4-yl] acetate?
The InChIKey is SAJHSFHYXJCIPU-ZLHMLVIGSA-N. The full InChI is InChI=1S/C31H52O4/c1-20(2)13-10-14-21(3)15-11-16-22(4)17-12-18-31(9)19-27(34-26(8)32)28-25(7)29(33)23(5)24(6)30(28)35-31/h20-22,27,33H,10-19H2,1-9H3/t21-,22+,27?,31-/m0/s1.
What are the key properties of [(2S)-6-hydroxy-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-4-yl] acetate?
[(2S)-6-hydroxy-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-4-yl] acetate has a molecular weight of 488.75 g/mol, XLogP of 8.90, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-hydroxy-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-4-yl] acetate is sourced from PubChem (CID 141478581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).