2-[[(E,6S,8S)-9-iodo-2,6-dimethyl-8-[(2R)-oxan-2-yl]oxynon-2-enoxy]methoxy]ethyl-trimethylsilane

C22H43IO4Si — CID 99771930

IUPAC2-[[(E,6S,8S)-9-iodo-2,6-dimethyl-8-[(2R)-oxan-2-yl]oxynon-2-enoxy]methoxy]ethyl-trimethylsilane
SMILESC/C(=C\CC[C@H](C)C[C@@H](CI)O[C@@H]1CCCCO1)COCOCC[Si](C)(C)C
InChIInChI=1S/C22H43IO4Si/c1-19(15-21(16-23)27-22-11-6-7-12-26-22)9-8-10-20(2)17-25-18-24-13-14-28(3,4)5/h10,19,21-22H,6-9,11-18H2,1-5H3/b20-10+/t19-,21-,22+/m0/s1
InChIKeyPBHPBLUBUKPSPA-AYEKUKRTSA-N
MW526.57 g/mol
LogP6.41
Rot. Bonds15

About 2-[[(E,6S,8S)-9-iodo-2,6-dimethyl-8-[(2R)-oxan-2-yl]oxynon-2-enoxy]methoxy]ethyl-trimethylsilane

2-[[(E,6S,8S)-9-iodo-2,6-dimethyl-8-[(2R)-oxan-2-yl]oxynon-2-enoxy]methoxy]ethyl-trimethylsilane (PubChem CID 99771930) has the molecular formula C22H43IO4Si and a molecular weight of 526.57 g/mol. Its IUPAC name is 2-[[(E,6S,8S)-9-iodo-2,6-dimethyl-8-[(2R)-oxan-2-yl]oxynon-2-enoxy]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[(E,6S,8S)-9-iodo-2,6-dimethyl-8-[(2R)-oxan-2-yl]oxynon-2-enoxy]methoxy]ethyl-trimethylsilane
PubChem CID99771930
Molecular FormulaC22H43IO4Si
Molecular Weight526.57 g/mol
Exact Mass526.20
IUPAC Name2-[[(E,6S,8S)-9-iodo-2,6-dimethyl-8-[(2R)-oxan-2-yl]oxynon-2-enoxy]methoxy]ethyl-trimethylsilane
SMILESC/C(=C\CC[C@H](C)C[C@@H](CI)O[C@@H]1CCCCO1)COCOCC[Si](C)(C)C
InChIInChI=1S/C22H43IO4Si/c1-19(15-21(16-23)27-22-11-6-7-12-26-22)9-8-10-20(2)17-25-18-24-13-14-28(3,4)5/h10,19,21-22H,6-9,11-18H2,1-5H3/b20-10+/t19-,21-,22+/m0/s1
InChIKeyPBHPBLUBUKPSPA-AYEKUKRTSA-N
XLogP6.41
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.57
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[(5E)-3-iodo-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-yl]oxy-trimethylsilane
CID 10863899
tert-butyl-[(1R,2R,3E,6Z)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-2,4,6-trimethyl-8-(oxan-2-yloxy)octa-3,6-dienoxy]-dimethylsilane
CID 53329190
Tert-butyl-dimethyl-[2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-yl]oxysilane
CID 57058828
(6E,10Z)-3-(tert.-butyldimethylsilyloxy)-2,6,10-trimethyl-12-[(tetrahydro-2H-pyran-2-yl)oxy]-1,6,10-dodecatriene
CID 70394004
[2-({[(2E,6S)-9-Iodo-2,6-dimethyl-8-(tetrahydro-2H-pyran-2-yloxy)-2-nonenyl]oxy}methoxy)ethyl](trimethyl)silane
CID 117070176
tert-butyl-[(E)-5-[(2S)-3-[(E)-6-iodo-3-methylhex-3-enyl]-5-methoxyoxolan-2-yl]-4-methylpent-4-enoxy]-dimethylsilane
CID 173589479
2-[[(E)-9-iodo-2,6-dimethyl-8-(oxan-2-yloxy)non-2-enoxy]methoxy]ethyl-trimethylsilane
CID 173952375
tert-butyl-[(E,4S)-4-methoxy-5-[(2S,5R,6R)-6-methoxy-5-methyloxan-2-yl]-3-methylpent-2-enoxy]-dimethylsilane
CID 9999376
tert-butyl-[(3R,4S,5E,9E)-13-iodo-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-6,10-dimethyltrideca-5,9-dienoxy]-dimethylsilane
CID 10326431
tert-butyl-[(Z,4R,5S,6S)-1-iodo-8,8-dimethoxy-3,5-dimethyl-6-tri(propan-2-yl)silyloxyoct-2-en-4-yl]oxy-dimethylsilane
CID 10794047
tert-butyl-[(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoxy]-dimethylsilane
CID 10886578
2-[[(1E,3R,4S,5E,10R)-1-iodo-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodeca-1,5-dien-4-yl]oxymethoxy]ethyl-trimethylsilane
CID 10929915

Frequently Asked Questions

What is the IUPAC name of 2-[[(E,6S,8S)-9-iodo-2,6-dimethyl-8-[(2R)-oxan-2-yl]oxynon-2-enoxy]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[(E,6S,8S)-9-iodo-2,6-dimethyl-8-[(2R)-oxan-2-yl]oxynon-2-enoxy]methoxy]ethyl-trimethylsilane (CID 99771930) is 2-[[(E,6S,8S)-9-iodo-2,6-dimethyl-8-[(2R)-oxan-2-yl]oxynon-2-enoxy]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[(E,6S,8S)-9-iodo-2,6-dimethyl-8-[(2R)-oxan-2-yl]oxynon-2-enoxy]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[(E,6S,8S)-9-iodo-2,6-dimethyl-8-[(2R)-oxan-2-yl]oxynon-2-enoxy]methoxy]ethyl-trimethylsilane is C/C(=C\CC[C@H](C)C[C@@H](CI)O[C@@H]1CCCCO1)COCOCC[Si](C)(C)C.
What is the InChIKey of 2-[[(E,6S,8S)-9-iodo-2,6-dimethyl-8-[(2R)-oxan-2-yl]oxynon-2-enoxy]methoxy]ethyl-trimethylsilane?
The InChIKey is PBHPBLUBUKPSPA-AYEKUKRTSA-N. The full InChI is InChI=1S/C22H43IO4Si/c1-19(15-21(16-23)27-22-11-6-7-12-26-22)9-8-10-20(2)17-25-18-24-13-14-28(3,4)5/h10,19,21-22H,6-9,11-18H2,1-5H3/b20-10+/t19-,21-,22+/m0/s1.
What are the key properties of 2-[[(E,6S,8S)-9-iodo-2,6-dimethyl-8-[(2R)-oxan-2-yl]oxynon-2-enoxy]methoxy]ethyl-trimethylsilane?
2-[[(E,6S,8S)-9-iodo-2,6-dimethyl-8-[(2R)-oxan-2-yl]oxynon-2-enoxy]methoxy]ethyl-trimethylsilane has a molecular weight of 526.57 g/mol, XLogP of 6.41, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E,6S,8S)-9-iodo-2,6-dimethyl-8-[(2R)-oxan-2-yl]oxynon-2-enoxy]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 99771930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).