methyl (1R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-triethylsilyl-3-triethylsilyloxyhexa-1,5-diynyl]-4-hydroxycyclopent-2-ene-1-carboxylate

C36H64O7Si3 — CID 10963526

IUPACmethyl (1R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-triethylsilyl-3-triethylsilyloxyhexa-1,5-diynyl]-4-hydroxycyclopent-2-ene-1-carboxylate
SMILESCC[Si](C#CC[C@](C#CC1=C[C@@H](O)C[C@]1(O[Si](C)(C)C(C)(C)C)C(=O)OC)(O[Si](CC)(CC)CC)[C@H]1COC(C)(C)O1)(CC)CC
InChIInChI=1S/C36H64O7Si3/c1-15-45(16-2,17-3)25-21-23-35(31-28-40-34(10,11)41-31,42-46(18-4,19-5)20-6)24-22-29-26-30(37)27-36(29,32(38)39-12)43-44(13,14)33(7,8)9/h26,30-31,37H,15-20,23,27-28H2,1-14H3/t30-,31-,35-,36-/m1/s1
InChIKeyKNIUXJGCMBZMHZ-CZECRBBNSA-N
MW693.16 g/mol
LogP7.97
Rot. Bonds13

About methyl (1R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-triethylsilyl-3-triethylsilyloxyhexa-1,5-diynyl]-4-hydroxycyclopent-2-ene-1-carboxylate

methyl (1R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-triethylsilyl-3-triethylsilyloxyhexa-1,5-diynyl]-4-hydroxycyclopent-2-ene-1-carboxylate (PubChem CID 10963526) has the molecular formula C36H64O7Si3 and a molecular weight of 693.16 g/mol. Its IUPAC name is methyl (1R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-triethylsilyl-3-triethylsilyloxyhexa-1,5-diynyl]-4-hydroxycyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-triethylsilyl-3-triethylsilyloxyhexa-1,5-diynyl]-4-hydroxycyclopent-2-ene-1-carboxylate
PubChem CID10963526
Molecular FormulaC36H64O7Si3
Molecular Weight693.16 g/mol
Exact Mass692.40
IUPAC Namemethyl (1R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-triethylsilyl-3-triethylsilyloxyhexa-1,5-diynyl]-4-hydroxycyclopent-2-ene-1-carboxylate
SMILESCC[Si](C#CC[C@](C#CC1=C[C@@H](O)C[C@]1(O[Si](C)(C)C(C)(C)C)C(=O)OC)(O[Si](CC)(CC)CC)[C@H]1COC(C)(C)O1)(CC)CC
InChIInChI=1S/C36H64O7Si3/c1-15-45(16-2,17-3)25-21-23-35(31-28-40-34(10,11)41-31,42-46(18-4,19-5)20-6)24-22-29-26-30(37)27-36(29,32(38)39-12)43-44(13,14)33(7,8)9/h26,30-31,37H,15-20,23,27-28H2,1-14H3/t30-,31-,35-,36-/m1/s1
InChIKeyKNIUXJGCMBZMHZ-CZECRBBNSA-N
XLogP7.97
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.16
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-triethylsilyl-3-triethylsilyloxyhexa-1,5-diynyl]-4-hydroxycyclopent-2-ene-1-carboxylate with MolForge

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Related Compounds

(1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-1,5-diynyl]cyclopent-2-ene-1-carbaldehyde
CID 10897650
[(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
methyl (1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-triethylsilyl-3-triethylsilyloxyhexa-1,5-diynyl]-2-hydroxycyclopent-3-ene-1-carboxylate
CID 10974478
methyl (1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-triethylsilyl-3-triethylsilyloxyhexa-1,5-diynyl]-2-hydroxycyclopent-3-ene-1-carboxylate
CID 11767647
(1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl](213C)hexa-1,5-diynyl]cyclopent-2-ene-1-carbaldehyde
CID 101216901
(1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl](513C)hexa-1,5-diynyl]cyclopent-2-ene-1-carbaldehyde
CID 101216902

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-triethylsilyl-3-triethylsilyloxyhexa-1,5-diynyl]-4-hydroxycyclopent-2-ene-1-carboxylate?
The IUPAC name of methyl (1R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-triethylsilyl-3-triethylsilyloxyhexa-1,5-diynyl]-4-hydroxycyclopent-2-ene-1-carboxylate (CID 10963526) is methyl (1R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-triethylsilyl-3-triethylsilyloxyhexa-1,5-diynyl]-4-hydroxycyclopent-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-triethylsilyl-3-triethylsilyloxyhexa-1,5-diynyl]-4-hydroxycyclopent-2-ene-1-carboxylate?
The canonical SMILES for methyl (1R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-triethylsilyl-3-triethylsilyloxyhexa-1,5-diynyl]-4-hydroxycyclopent-2-ene-1-carboxylate is CC[Si](C#CC[C@](C#CC1=C[C@@H](O)C[C@]1(O[Si](C)(C)C(C)(C)C)C(=O)OC)(O[Si](CC)(CC)CC)[C@H]1COC(C)(C)O1)(CC)CC.
What is the InChIKey of methyl (1R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-triethylsilyl-3-triethylsilyloxyhexa-1,5-diynyl]-4-hydroxycyclopent-2-ene-1-carboxylate?
The InChIKey is KNIUXJGCMBZMHZ-CZECRBBNSA-N. The full InChI is InChI=1S/C36H64O7Si3/c1-15-45(16-2,17-3)25-21-23-35(31-28-40-34(10,11)41-31,42-46(18-4,19-5)20-6)24-22-29-26-30(37)27-36(29,32(38)39-12)43-44(13,14)33(7,8)9/h26,30-31,37H,15-20,23,27-28H2,1-14H3/t30-,31-,35-,36-/m1/s1.
What are the key properties of methyl (1R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-triethylsilyl-3-triethylsilyloxyhexa-1,5-diynyl]-4-hydroxycyclopent-2-ene-1-carboxylate?
methyl (1R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-triethylsilyl-3-triethylsilyloxyhexa-1,5-diynyl]-4-hydroxycyclopent-2-ene-1-carboxylate has a molecular weight of 693.16 g/mol, XLogP of 7.97, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-triethylsilyl-3-triethylsilyloxyhexa-1,5-diynyl]-4-hydroxycyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 10963526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).