(1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethoxyethoxy)-2-iodo-1-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-ol

C21H39IO4Si2 — CID 11124377

IUPAC(1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethoxyethoxy)-2-iodo-1-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-ol
SMILESCCOC(C)O[C@@H]1C=C(I)[C@@](O)(CC#C[Si](C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H39IO4Si2/c1-11-24-16(2)25-17-15-18(22)21(23,13-12-14-27(6,7)8)19(17)26-28(9,10)20(3,4)5/h15-17,19,23H,11,13H2,1-10H3/t16?,17-,19+,21+/m1/s1
InChIKeyKPHLSEWJNMFBOL-DRQZDJIPSA-N
MW538.62 g/mol
LogP5.48
Rot. Bonds7

About (1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethoxyethoxy)-2-iodo-1-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-ol

(1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethoxyethoxy)-2-iodo-1-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-ol (PubChem CID 11124377) has the molecular formula C21H39IO4Si2 and a molecular weight of 538.62 g/mol. Its IUPAC name is (1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethoxyethoxy)-2-iodo-1-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-ol.

Molecular Properties

Compound Name(1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethoxyethoxy)-2-iodo-1-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-ol
PubChem CID11124377
Molecular FormulaC21H39IO4Si2
Molecular Weight538.62 g/mol
Exact Mass538.14
IUPAC Name(1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethoxyethoxy)-2-iodo-1-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-ol
SMILESCCOC(C)O[C@@H]1C=C(I)[C@@](O)(CC#C[Si](C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H39IO4Si2/c1-11-24-16(2)25-17-15-18(22)21(23,13-12-14-27(6,7)8)19(17)26-28(9,10)20(3,4)5/h15-17,19,23H,11,13H2,1-10H3/t16?,17-,19+,21+/m1/s1
InChIKeyKPHLSEWJNMFBOL-DRQZDJIPSA-N
XLogP5.48
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.62
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-1-prop-2-ynylcyclopent-2-en-1-ol
CID 139616242
(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(4-hydroxybut-2-ynyl)-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol
CID 139616243
(4S,6R,10S,11S,12R)-11-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-12-(1-ethoxyethoxy)-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyn-10-ol
CID 10940099
(1S,2R,6S,7S,10aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-ethoxyethoxy)-6,10a-bis(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol
CID 11039969
(2S)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-prop-2-ynyl-5-triethylsilyloxycyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxybut-3-yn-1-ol
CID 11039974
tert-butyl-[(1S,2R,5R)-5-(1-ethoxyethoxy)-3-iodo-2-trimethylsilyloxy-2-(3-trimethylsilylprop-2-ynyl)cyclopent-3-en-1-yl]oxy-dimethylsilane
CID 11050334
tert-butyl-[(1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-iodoethynyl)-2-(3-iodoprop-2-ynyl)-2-(methoxymethoxy)cyclopent-3-en-1-yl]oxy-dimethylsilane
CID 11146899
(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-8-trimethylsilyloct-1-en-7-yne-3,4-diol
CID 66524636

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethoxyethoxy)-2-iodo-1-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-ol?
The IUPAC name of (1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethoxyethoxy)-2-iodo-1-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-ol (CID 11124377) is (1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethoxyethoxy)-2-iodo-1-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-ol.
What is the SMILES notation for (1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethoxyethoxy)-2-iodo-1-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-ol?
The canonical SMILES for (1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethoxyethoxy)-2-iodo-1-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-ol is CCOC(C)O[C@@H]1C=C(I)[C@@](O)(CC#C[Si](C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethoxyethoxy)-2-iodo-1-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-ol?
The InChIKey is KPHLSEWJNMFBOL-DRQZDJIPSA-N. The full InChI is InChI=1S/C21H39IO4Si2/c1-11-24-16(2)25-17-15-18(22)21(23,13-12-14-27(6,7)8)19(17)26-28(9,10)20(3,4)5/h15-17,19,23H,11,13H2,1-10H3/t16?,17-,19+,21+/m1/s1.
What are the key properties of (1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethoxyethoxy)-2-iodo-1-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-ol?
(1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethoxyethoxy)-2-iodo-1-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-ol has a molecular weight of 538.62 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethoxyethoxy)-2-iodo-1-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-ol is sourced from PubChem (CID 11124377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).