[(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

C34H58O8Si2 — CID 10908436

IUPAC[(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
SMILESC#CC[C@](C#CC1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@]1(O)COC(=O)C(C)(C)C)(O[Si](CC)(CC)CC)[C@H]1COC(C)(C)O1
InChIInChI=1S/C34H58O8Si2/c1-15-20-33(27-23-39-32(11,12)40-27,42-44(16-2,17-3)18-4)21-19-25-22-26(41-43(13,14)31(8,9)10)28(35)34(25,37)24-38-29(36)30(5,6)7/h1,22,26-28,35,37H,16-18,20,23-24H2,2-14H3/t26-,27+,28+,33+,34-/m0/s1
InChIKeyCYJUAAOBLHOTST-FCSBBXFHSA-N
MW651.00 g/mol
LogP5.94
Rot. Bonds11

About [(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

[(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 (PubChem CID 10908436) has the molecular formula C34H58O8Si2 and a molecular weight of 651.00 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10908436
Molecular FormulaC34H58O8Si2
Molecular Weight651.00 g/mol
Exact Mass650.37
IUPAC Name[(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
SMILESC#CC[C@](C#CC1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@]1(O)COC(=O)C(C)(C)C)(O[Si](CC)(CC)CC)[C@H]1COC(C)(C)O1
InChIInChI=1S/C34H58O8Si2/c1-15-20-33(27-23-39-32(11,12)40-27,42-44(16-2,17-3)18-4)21-19-25-22-26(41-43(13,14)31(8,9)10)28(35)34(25,37)24-38-29(36)30(5,6)7/h1,22,26-28,35,37H,16-18,20,23-24H2,2-14H3/t26-,27+,28+,33+,34-/m0/s1
InChIKeyCYJUAAOBLHOTST-FCSBBXFHSA-N
XLogP5.94
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.00
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S,6R,10R,10aR)-2,6,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10-ol
CID 11050626
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
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
(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
[(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
(2S,6R,7R,10aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6,10a-tris(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol
CID 11365847
[(2R)-4-[(3S,5R)-3,5-dihydroxy-5-prop-2-ynylcyclopenten-1-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate
CID 11429661
(2S,6R,10R,10aR)-2,6,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10-ol
CID 11445239

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C#CC[C@](C#CC1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@]1(O)COC(=O)C(C)(C)C)(O[Si](CC)(CC)CC)[C@H]1COC(C)(C)O1.
What is the InChIKey of [(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?
The InChIKey is CYJUAAOBLHOTST-FCSBBXFHSA-N. The full InChI is InChI=1S/C34H58O8Si2/c1-15-20-33(27-23-39-32(11,12)40-27,42-44(16-2,17-3)18-4)21-19-25-22-26(41-43(13,14)31(8,9)10)28(35)34(25,37)24-38-29(36)30(5,6)7/h1,22,26-28,35,37H,16-18,20,23-24H2,2-14H3/t26-,27+,28+,33+,34-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 651.00 g/mol, XLogP of 5.94, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10908436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).