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

C36H64O7Si3 — CID 10974478

IUPACmethyl (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
SMILESCC[Si](C#CC[C@](C#C[C@]1(O)C=CC[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)28-22-23-34(30-29-40-33(10,11)41-30,42-46(18-4,19-5)20-6)26-27-35(38)24-21-25-36(35,31(37)39-12)43-44(13,14)32(7,8)9/h21,24,30,38H,15-20,23,25,29H2,1-14H3/t30-,34-,35-,36+/m1/s1
InChIKeyPRKSETYVZBUYQF-MGCMMHMJSA-N
MW693.16 g/mol
LogP7.97
Rot. Bonds13

About 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

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 (PubChem CID 10974478) has the molecular formula C36H64O7Si3 and a molecular weight of 693.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID10974478
Molecular FormulaC36H64O7Si3
Molecular Weight693.16 g/mol
Exact Mass692.40
IUPAC Namemethyl (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
SMILESCC[Si](C#CC[C@](C#C[C@]1(O)C=CC[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)28-22-23-34(30-29-40-33(10,11)41-30,42-46(18-4,19-5)20-6)26-27-35(38)24-21-25-36(35,31(37)39-12)43-44(13,14)32(7,8)9/h21,24,30,38H,15-20,23,25,29H2,1-14H3/t30-,34-,35-,36+/m1/s1
InChIKeyPRKSETYVZBUYQF-MGCMMHMJSA-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid
CID 69412912
trans-methyl (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-prop-1-en-2-ylcyclopropane-1-carboxylate
CID 10989748
methyl (2S,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,3-dihydroxy-2-methylbutanoate
CID 72548059
tert-butyl-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
CID 10105989
tert-butyl-[[(4S,5R)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxan-4-yl]methoxy]-dimethylsilane
CID 10542271
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate
CID 11067559
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-triethylsilyloxyethanone
CID 71346096
4-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-1-one
CID 135039821
4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-yl]benzoic acid
CID 22986255
(2R)-1-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]ethoxy]-5-triethylsilylpent-4-yn-2-ol
CID 10809321
(3aR,5S,6R,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-7a-methyl-4,5,6,7-tetrahydro-3H-inden-3a-ol
CID 102439939
methyl (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 59912939

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[Si](C#CC[C@](C#C[C@]1(O)C=CC[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,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?
The InChIKey is PRKSETYVZBUYQF-MGCMMHMJSA-N. The full InChI is InChI=1S/C36H64O7Si3/c1-15-45(16-2,17-3)28-22-23-34(30-29-40-33(10,11)41-30,42-46(18-4,19-5)20-6)26-27-35(38)24-21-25-36(35,31(37)39-12)43-44(13,14)32(7,8)9/h21,24,30,38H,15-20,23,25,29H2,1-14H3/t30-,34-,35-,36+/m1/s1.
What are the key properties of 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?
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 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,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 is sourced from PubChem (CID 10974478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).