[(2S)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-trimethylsilyloxy-5-(3-trimethylsilylprop-2-ynyl)cyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate

C38H68O9Si3 — CID 11093890

IUPAC[(2S)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-trimethylsilyloxy-5-(3-trimethylsilylprop-2-ynyl)cyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate
SMILESCCOC(C)O[C@@H]1C=C(C#C[C@](O)(COC(=O)C(C)(C)C)[C@H]2COC(C)(C)O2)[C@](CC#C[Si](C)(C)C)(O[Si](C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H68O9Si3/c1-19-41-28(2)44-30-25-29(21-23-37(40,27-42-33(39)34(3,4)5)31-26-43-36(9,10)45-31)38(47-49(14,15)16,22-20-24-48(11,12)13)32(30)46-50(17,18)35(6,7)8/h25,28,30-32,40H,19,22,26-27H2,1-18H3/t28?,30-,31-,32+,37+,38+/m1/s1
InChIKeyUKVCFARFZSPXKP-SJWGSGRCSA-N
MW753.21 g/mol
LogP7.42
Rot. Bonds12

About [(2S)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-trimethylsilyloxy-5-(3-trimethylsilylprop-2-ynyl)cyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate

[(2S)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-trimethylsilyloxy-5-(3-trimethylsilylprop-2-ynyl)cyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate (PubChem CID 11093890) has the molecular formula C38H68O9Si3 and a molecular weight of 753.21 g/mol. Its IUPAC name is [(2S)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-trimethylsilyloxy-5-(3-trimethylsilylprop-2-ynyl)cyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-trimethylsilyloxy-5-(3-trimethylsilylprop-2-ynyl)cyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate
PubChem CID11093890
Molecular FormulaC38H68O9Si3
Molecular Weight753.21 g/mol
Exact Mass752.42
IUPAC Name[(2S)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-trimethylsilyloxy-5-(3-trimethylsilylprop-2-ynyl)cyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate
SMILESCCOC(C)O[C@@H]1C=C(C#C[C@](O)(COC(=O)C(C)(C)C)[C@H]2COC(C)(C)O2)[C@](CC#C[Si](C)(C)C)(O[Si](C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H68O9Si3/c1-19-41-28(2)44-30-25-29(21-23-37(40,27-42-33(39)34(3,4)5)31-26-43-36(9,10)45-31)38(47-49(14,15)16,22-20-24-48(11,12)13)32(30)46-50(17,18)35(6,7)8/h25,28,30-32,40H,19,22,26-27H2,1-18H3/t28?,30-,31-,32+,37+,38+/m1/s1
InChIKeyUKVCFARFZSPXKP-SJWGSGRCSA-N
XLogP7.42
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.21
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2S)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-trimethylsilyloxy-5-(3-trimethylsilylprop-2-ynyl)cyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

methyl 3-[(6R,7R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dihydroxy-7-triethylsilyloxy-1,4-dioxaspiro[4.5]dec-9-en-6-yl]prop-2-ynoate
CID 134943675
[(1R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-triethylsilyloxyhexa-1,5-diynyl]-1,5-dihydroxycyclopent-2-en-1-yl]methyl 2,2-dimethylpropanoate
CID 10908436
(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
(4S,6R,9R,10R,11S,12R)-10,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-12-(methoxymethoxy)-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyn-9-ol
CID 11192767
methyl 3-[(6R,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-7-triethylsilyloxy-1,4-dioxaspiro[4.5]dec-9-en-6-yl]prop-2-ynoate
CID 49818477

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-trimethylsilyloxy-5-(3-trimethylsilylprop-2-ynyl)cyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-trimethylsilyloxy-5-(3-trimethylsilylprop-2-ynyl)cyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate (CID 11093890) is [(2S)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-trimethylsilyloxy-5-(3-trimethylsilylprop-2-ynyl)cyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-trimethylsilyloxy-5-(3-trimethylsilylprop-2-ynyl)cyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-trimethylsilyloxy-5-(3-trimethylsilylprop-2-ynyl)cyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate is CCOC(C)O[C@@H]1C=C(C#C[C@](O)(COC(=O)C(C)(C)C)[C@H]2COC(C)(C)O2)[C@](CC#C[Si](C)(C)C)(O[Si](C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-trimethylsilyloxy-5-(3-trimethylsilylprop-2-ynyl)cyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate?
The InChIKey is UKVCFARFZSPXKP-SJWGSGRCSA-N. The full InChI is InChI=1S/C38H68O9Si3/c1-19-41-28(2)44-30-25-29(21-23-37(40,27-42-33(39)34(3,4)5)31-26-43-36(9,10)45-31)38(47-49(14,15)16,22-20-24-48(11,12)13)32(30)46-50(17,18)35(6,7)8/h25,28,30-32,40H,19,22,26-27H2,1-18H3/t28?,30-,31-,32+,37+,38+/m1/s1.
What are the key properties of [(2S)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-trimethylsilyloxy-5-(3-trimethylsilylprop-2-ynyl)cyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate?
[(2S)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-trimethylsilyloxy-5-(3-trimethylsilylprop-2-ynyl)cyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate has a molecular weight of 753.21 g/mol, XLogP of 7.42, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-trimethylsilyloxy-5-(3-trimethylsilylprop-2-ynyl)cyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11093890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).