2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-6-(trioxidanylsulfanylmethoxy)-3,4-dihydrochromene

C25H40O5S — CID 59541483

IUPAC2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-6-(trioxidanylsulfanylmethoxy)-3,4-dihydrochromene
SMILESCc1c(C)c2c(c(C)c1OCSOOO)CCC(C)(/C=C/CC(C)CCCC(C)C)O2
InChIInChI=1S/C25H40O5S/c1-17(2)10-8-11-18(3)12-9-14-25(7)15-13-22-21(6)23(27-16-31-30-29-26)19(4)20(5)24(22)28-25/h9,14,17-18,26H,8,10-13,15-16H2,1-7H3/b14-9+
InChIKeyMGEWUACXRZNXCD-NTEUORMPSA-N
MW452.66 g/mol
LogP7.51
Rot. Bonds12

About 2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-6-(trioxidanylsulfanylmethoxy)-3,4-dihydrochromene

2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-6-(trioxidanylsulfanylmethoxy)-3,4-dihydrochromene (PubChem CID 59541483) has the molecular formula C25H40O5S and a molecular weight of 452.66 g/mol. Its IUPAC name is 2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-6-(trioxidanylsulfanylmethoxy)-3,4-dihydrochromene.

Molecular Properties

Compound Name2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-6-(trioxidanylsulfanylmethoxy)-3,4-dihydrochromene
PubChem CID59541483
Molecular FormulaC25H40O5S
Molecular Weight452.66 g/mol
Exact Mass452.26
IUPAC Name2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-6-(trioxidanylsulfanylmethoxy)-3,4-dihydrochromene
SMILESCc1c(C)c2c(c(C)c1OCSOOO)CCC(C)(/C=C/CC(C)CCCC(C)C)O2
InChIInChI=1S/C25H40O5S/c1-17(2)10-8-11-18(3)12-9-14-25(7)15-13-22-21(6)23(27-16-31-30-29-26)19(4)20(5)24(22)28-25/h9,14,17-18,26H,8,10-13,15-16H2,1-7H3/b14-9+
InChIKeyMGEWUACXRZNXCD-NTEUORMPSA-N
XLogP7.51
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.66
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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DL-alpha-Tocopherol
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2,2,5,7,8-Pentamethyl-6-chromanol
CID 99479
Gamma-Tocotrienol
CID 5282349
Dl-alpha-tocopherol acetate
CID 2117
Alpha-Tocotrienol
CID 5282347
Beta-Tocopherol
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beta-Tocotrienol
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Covi-Ox
CID 6560141

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-6-(trioxidanylsulfanylmethoxy)-3,4-dihydrochromene?
The IUPAC name of 2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-6-(trioxidanylsulfanylmethoxy)-3,4-dihydrochromene (CID 59541483) is 2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-6-(trioxidanylsulfanylmethoxy)-3,4-dihydrochromene.
What is the SMILES notation for 2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-6-(trioxidanylsulfanylmethoxy)-3,4-dihydrochromene?
The canonical SMILES for 2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-6-(trioxidanylsulfanylmethoxy)-3,4-dihydrochromene is Cc1c(C)c2c(c(C)c1OCSOOO)CCC(C)(/C=C/CC(C)CCCC(C)C)O2.
What is the InChIKey of 2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-6-(trioxidanylsulfanylmethoxy)-3,4-dihydrochromene?
The InChIKey is MGEWUACXRZNXCD-NTEUORMPSA-N. The full InChI is InChI=1S/C25H40O5S/c1-17(2)10-8-11-18(3)12-9-14-25(7)15-13-22-21(6)23(27-16-31-30-29-26)19(4)20(5)24(22)28-25/h9,14,17-18,26H,8,10-13,15-16H2,1-7H3/b14-9+.
What are the key properties of 2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-6-(trioxidanylsulfanylmethoxy)-3,4-dihydrochromene?
2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-6-(trioxidanylsulfanylmethoxy)-3,4-dihydrochromene has a molecular weight of 452.66 g/mol, XLogP of 7.51, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-6-(trioxidanylsulfanylmethoxy)-3,4-dihydrochromene is sourced from PubChem (CID 59541483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).