2-[[6-[(E)-4-amino-3-methylbut-2-enyl]-7-methoxy-8-methyl-1,4-dihydro-2,3-benzodioxin-5-yl]oxy]ethyl thiohypoiodite

C17H24INO4S — CID 142968071

IUPAC2-[[6-[(E)-4-amino-3-methylbut-2-enyl]-7-methoxy-8-methyl-1,4-dihydro-2,3-benzodioxin-5-yl]oxy]ethyl thiohypoiodite
SMILESCOc1c(C)c2c(c(OCCSI)c1C/C=C(\C)CN)COOC2
InChIInChI=1S/C17H24INO4S/c1-11(8-19)4-5-13-16(20-3)12(2)14-9-22-23-10-15(14)17(13)21-6-7-24-18/h4H,5-10,19H2,1-3H3/b11-4+
InChIKeyLPMQSJWJYTXUEA-NYYWCZLTSA-N
MW465.35 g/mol
LogP3.87
Rot. Bonds8

About 2-[[6-[(E)-4-amino-3-methylbut-2-enyl]-7-methoxy-8-methyl-1,4-dihydro-2,3-benzodioxin-5-yl]oxy]ethyl thiohypoiodite

2-[[6-[(E)-4-amino-3-methylbut-2-enyl]-7-methoxy-8-methyl-1,4-dihydro-2,3-benzodioxin-5-yl]oxy]ethyl thiohypoiodite (PubChem CID 142968071) has the molecular formula C17H24INO4S and a molecular weight of 465.35 g/mol. Its IUPAC name is 2-[[6-[(E)-4-amino-3-methylbut-2-enyl]-7-methoxy-8-methyl-1,4-dihydro-2,3-benzodioxin-5-yl]oxy]ethyl thiohypoiodite.

Molecular Properties

Compound Name2-[[6-[(E)-4-amino-3-methylbut-2-enyl]-7-methoxy-8-methyl-1,4-dihydro-2,3-benzodioxin-5-yl]oxy]ethyl thiohypoiodite
PubChem CID142968071
Molecular FormulaC17H24INO4S
Molecular Weight465.35 g/mol
Exact Mass465.05
IUPAC Name2-[[6-[(E)-4-amino-3-methylbut-2-enyl]-7-methoxy-8-methyl-1,4-dihydro-2,3-benzodioxin-5-yl]oxy]ethyl thiohypoiodite
SMILESCOc1c(C)c2c(c(OCCSI)c1C/C=C(\C)CN)COOC2
InChIInChI=1S/C17H24INO4S/c1-11(8-19)4-5-13-16(20-3)12(2)14-9-22-23-10-15(14)17(13)21-6-7-24-18/h4H,5-10,19H2,1-3H3/b11-4+
InChIKeyLPMQSJWJYTXUEA-NYYWCZLTSA-N
XLogP3.87
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[(E)-4-bromo-3-methylbut-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite
CID 142962431
2-[2-ethyl-6-(hydroperoxymethyl)-3-methoxy-4,5-dimethylphenoxy]ethyl thiohypoiodite
CID 142985499
2-trimethylsilylethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 142962335
2-[[5-[(E)-3-(bromomethyl)pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite
CID 142962659
6-[(E)-4-(3,3-dihydroxyoxiran-2-yl)-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 163708457
7-hydroxy-6-[(E)-4-iodo-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 142962688
(E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 57459869
(E)-6-(6-methoxy-7-methyl-3-oxo-4-pentoxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67934081
6-[(E)-3-hydroxybut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 142968539
6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(2-phenylsulfanylethyl)hex-4-enamide
CID 163088529
5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;thiourea
CID 161341274
4-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]butanal
CID 142962638

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(E)-4-amino-3-methylbut-2-enyl]-7-methoxy-8-methyl-1,4-dihydro-2,3-benzodioxin-5-yl]oxy]ethyl thiohypoiodite?
The IUPAC name of 2-[[6-[(E)-4-amino-3-methylbut-2-enyl]-7-methoxy-8-methyl-1,4-dihydro-2,3-benzodioxin-5-yl]oxy]ethyl thiohypoiodite (CID 142968071) is 2-[[6-[(E)-4-amino-3-methylbut-2-enyl]-7-methoxy-8-methyl-1,4-dihydro-2,3-benzodioxin-5-yl]oxy]ethyl thiohypoiodite.
What is the SMILES notation for 2-[[6-[(E)-4-amino-3-methylbut-2-enyl]-7-methoxy-8-methyl-1,4-dihydro-2,3-benzodioxin-5-yl]oxy]ethyl thiohypoiodite?
The canonical SMILES for 2-[[6-[(E)-4-amino-3-methylbut-2-enyl]-7-methoxy-8-methyl-1,4-dihydro-2,3-benzodioxin-5-yl]oxy]ethyl thiohypoiodite is COc1c(C)c2c(c(OCCSI)c1C/C=C(\C)CN)COOC2.
What is the InChIKey of 2-[[6-[(E)-4-amino-3-methylbut-2-enyl]-7-methoxy-8-methyl-1,4-dihydro-2,3-benzodioxin-5-yl]oxy]ethyl thiohypoiodite?
The InChIKey is LPMQSJWJYTXUEA-NYYWCZLTSA-N. The full InChI is InChI=1S/C17H24INO4S/c1-11(8-19)4-5-13-16(20-3)12(2)14-9-22-23-10-15(14)17(13)21-6-7-24-18/h4H,5-10,19H2,1-3H3/b11-4+.
What are the key properties of 2-[[6-[(E)-4-amino-3-methylbut-2-enyl]-7-methoxy-8-methyl-1,4-dihydro-2,3-benzodioxin-5-yl]oxy]ethyl thiohypoiodite?
2-[[6-[(E)-4-amino-3-methylbut-2-enyl]-7-methoxy-8-methyl-1,4-dihydro-2,3-benzodioxin-5-yl]oxy]ethyl thiohypoiodite has a molecular weight of 465.35 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(E)-4-amino-3-methylbut-2-enyl]-7-methoxy-8-methyl-1,4-dihydro-2,3-benzodioxin-5-yl]oxy]ethyl thiohypoiodite is sourced from PubChem (CID 142968071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).