[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[(2S,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyloxiran-2-yl]ethynyl]-5-trimethylsilyloxycyclopenten-1-yl]methanol

C26H42O6Si2 — CID 101181942

IUPAC[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[(2S,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyloxiran-2-yl]ethynyl]-5-trimethylsilyloxycyclopenten-1-yl]methanol
SMILESC#C[C@H]1O[C@]1(C#C[C@]1(O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C=C1CO)[C@H]1COC(C)(C)O1
InChIInChI=1S/C26H42O6Si2/c1-12-21-26(30-21,22-18-28-24(5,6)29-22)14-13-25(32-33(7,8)9)16-20(15-19(25)17-27)31-34(10,11)23(2,3)4/h1,15,20-22,27H,16-18H2,2-11H3/t20-,21+,22+,25-,26-/m0/s1
InChIKeyKGCSTMXLSXBPIN-MKLAZCRDSA-N
MW506.79 g/mol
LogP4.22
Rot. Bonds6

About [(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[(2S,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyloxiran-2-yl]ethynyl]-5-trimethylsilyloxycyclopenten-1-yl]methanol

[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[(2S,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyloxiran-2-yl]ethynyl]-5-trimethylsilyloxycyclopenten-1-yl]methanol (PubChem CID 101181942) has the molecular formula C26H42O6Si2 and a molecular weight of 506.79 g/mol. Its IUPAC name is [(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[(2S,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyloxiran-2-yl]ethynyl]-5-trimethylsilyloxycyclopenten-1-yl]methanol.

Molecular Properties

Compound Name[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[(2S,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyloxiran-2-yl]ethynyl]-5-trimethylsilyloxycyclopenten-1-yl]methanol
PubChem CID101181942
Molecular FormulaC26H42O6Si2
Molecular Weight506.79 g/mol
Exact Mass506.25
IUPAC Name[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[(2S,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyloxiran-2-yl]ethynyl]-5-trimethylsilyloxycyclopenten-1-yl]methanol
SMILESC#C[C@H]1O[C@]1(C#C[C@]1(O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C=C1CO)[C@H]1COC(C)(C)O1
InChIInChI=1S/C26H42O6Si2/c1-12-21-26(30-21,22-18-28-24(5,6)29-22)14-13-25(32-33(7,8)9)16-20(15-19(25)17-27)31-34(10,11)23(2,3)4/h1,15,20-22,27H,16-18H2,2-11H3/t20-,21+,22+,25-,26-/m0/s1
InChIKeyKGCSTMXLSXBPIN-MKLAZCRDSA-N
XLogP4.22
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.79
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[(2S,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyloxiran-2-yl]ethynyl]-5-trimethylsilyloxycyclopenten-1-yl]methanol with MolForge

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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
[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(2S,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-triethylsilylethynyl)oxiran-2-yl]ethynyl]cyclopent-2-en-1-yl]methanol
CID 134901189
(4R,6S,10R,12S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-triethylsilyloxy-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyn-12-ol
CID 11384507
(4S,6R,9R,10S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyn-9-ol
CID 11407397
[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(2S,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-triethylsilylethynyl)oxiran-2-yl]ethynyl]cyclopent-2-en-1-yl]methanol
CID 11410028
(1R,4R)-1-[2-[(2S,3R)-3-[2-[tert-butyl(dimethyl)silyl]ethynyl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxiran-2-yl]ethynyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethoxymethyl)cyclopent-2-en-1-ol
CID 11135702
(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
(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
(2R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-methyl-1-[(3R)-3-methyl-1,4-dioxaspiro[4.5]decan-3-yl]non-7-en-3-yn-2-ol
CID 25111071
(2S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-methyl-1-[(3R)-3-methyl-1,4-dioxaspiro[4.5]decan-3-yl]non-7-en-3-yn-2-ol
CID 25111072
[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(2R,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-triethylsilyloxiran-2-yl]ethynyl]cyclopent-2-en-1-yl]methanol
CID 102247055
[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-triethylsilyloxiran-2-yl]ethynyl]cyclopent-2-en-1-yl]methanol
CID 102247056

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[(2S,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyloxiran-2-yl]ethynyl]-5-trimethylsilyloxycyclopenten-1-yl]methanol?
The IUPAC name of [(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[(2S,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyloxiran-2-yl]ethynyl]-5-trimethylsilyloxycyclopenten-1-yl]methanol (CID 101181942) is [(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[(2S,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyloxiran-2-yl]ethynyl]-5-trimethylsilyloxycyclopenten-1-yl]methanol.
What is the SMILES notation for [(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[(2S,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyloxiran-2-yl]ethynyl]-5-trimethylsilyloxycyclopenten-1-yl]methanol?
The canonical SMILES for [(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[(2S,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyloxiran-2-yl]ethynyl]-5-trimethylsilyloxycyclopenten-1-yl]methanol is C#C[C@H]1O[C@]1(C#C[C@]1(O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C=C1CO)[C@H]1COC(C)(C)O1.
What is the InChIKey of [(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[(2S,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyloxiran-2-yl]ethynyl]-5-trimethylsilyloxycyclopenten-1-yl]methanol?
The InChIKey is KGCSTMXLSXBPIN-MKLAZCRDSA-N. The full InChI is InChI=1S/C26H42O6Si2/c1-12-21-26(30-21,22-18-28-24(5,6)29-22)14-13-25(32-33(7,8)9)16-20(15-19(25)17-27)31-34(10,11)23(2,3)4/h1,15,20-22,27H,16-18H2,2-11H3/t20-,21+,22+,25-,26-/m0/s1.
What are the key properties of [(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[(2S,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyloxiran-2-yl]ethynyl]-5-trimethylsilyloxycyclopenten-1-yl]methanol?
[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[(2S,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyloxiran-2-yl]ethynyl]-5-trimethylsilyloxycyclopenten-1-yl]methanol has a molecular weight of 506.79 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[(2S,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyloxiran-2-yl]ethynyl]-5-trimethylsilyloxycyclopenten-1-yl]methanol is sourced from PubChem (CID 101181942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).