2-[(1E,3R,6R,7Z)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one

C20H33IO5Si — CID 134832155

IUPAC2-[(1E,3R,6R,7Z)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one
SMILESCC[Si](CC)(CC)O[C@](C)(/C=C/C1CC=CC(=O)O1)C(O)C[C@@H](O)/C=C\I
InChIInChI=1S/C20H33IO5Si/c1-5-27(6-2,7-3)26-20(4,18(23)15-16(22)12-14-21)13-11-17-9-8-10-19(24)25-17/h8,10-14,16-18,22-23H,5-7,9,15H2,1-4H3/b13-11+,14-12-/t16-,17?,18?,20+/m0/s1
InChIKeyOUFDLDKHZJTEHZ-YRTBQLEJSA-N
MW508.47 g/mol
LogP4.26
Rot. Bonds11

About 2-[(1E,3R,6R,7Z)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one

2-[(1E,3R,6R,7Z)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one (PubChem CID 134832155) has the molecular formula C20H33IO5Si and a molecular weight of 508.47 g/mol. Its IUPAC name is 2-[(1E,3R,6R,7Z)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-[(1E,3R,6R,7Z)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one
PubChem CID134832155
Molecular FormulaC20H33IO5Si
Molecular Weight508.47 g/mol
Exact Mass508.11
IUPAC Name2-[(1E,3R,6R,7Z)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one
SMILESCC[Si](CC)(CC)O[C@](C)(/C=C/C1CC=CC(=O)O1)C(O)C[C@@H](O)/C=C\I
InChIInChI=1S/C20H33IO5Si/c1-5-27(6-2,7-3)26-20(4,18(23)15-16(22)12-14-21)13-11-17-9-8-10-19(24)25-17/h8,10-14,16-18,22-23H,5-7,9,15H2,1-4H3/b13-11+,14-12-/t16-,17?,18?,20+/m0/s1
InChIKeyOUFDLDKHZJTEHZ-YRTBQLEJSA-N
XLogP4.26
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.47
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1E,3R,6R,7Z)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6-methylhept-2-enoate
CID 11141640
ethyl (E,4R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxyhept-2-enoate
CID 11290125
ethyl (E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoate
CID 24756275
(E,5R)-5-[(E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoyl]oxyhex-2-enoic acid
CID 24756330
(2S,3S)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-3-ethyl-2,3-dihydropyran-6-one
CID 25135414
[(E,2R)-6-ethoxy-6-oxohex-4-en-2-yl] (E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoate
CID 134830610
2-[(1E,3R,7Z)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one
CID 134832156
2-[(1E,3R,7E)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one
CID 134832157
ethyl (2E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxynona-2,8-dienoate
CID 135015588
methyl (E,5S,6R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dihydroxyoct-2-enoate
CID 135015607
[(1E,3E,5R,6R,8E,10E,14S,15S)-14-hydroxy-1-iodo-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate
CID 139252215
ethyl(4R,7R,E)-7-((tert-butyldimethylsilyl)oxy)-4-hydroxyoct-2-enoate
CID 57342763

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3R,6R,7Z)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one?
The IUPAC name of 2-[(1E,3R,6R,7Z)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one (CID 134832155) is 2-[(1E,3R,6R,7Z)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-[(1E,3R,6R,7Z)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one?
The canonical SMILES for 2-[(1E,3R,6R,7Z)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one is CC[Si](CC)(CC)O[C@](C)(/C=C/C1CC=CC(=O)O1)C(O)C[C@@H](O)/C=C\I.
What is the InChIKey of 2-[(1E,3R,6R,7Z)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one?
The InChIKey is OUFDLDKHZJTEHZ-YRTBQLEJSA-N. The full InChI is InChI=1S/C20H33IO5Si/c1-5-27(6-2,7-3)26-20(4,18(23)15-16(22)12-14-21)13-11-17-9-8-10-19(24)25-17/h8,10-14,16-18,22-23H,5-7,9,15H2,1-4H3/b13-11+,14-12-/t16-,17?,18?,20+/m0/s1.
What are the key properties of 2-[(1E,3R,6R,7Z)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one?
2-[(1E,3R,6R,7Z)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one has a molecular weight of 508.47 g/mol, XLogP of 4.26, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3R,6R,7Z)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 134832155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).