(1S,2S,5S,7R,10R,12R,13S)-12-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-trimethylsilyloxy-6,14-dioxatetracyclo[8.4.0.01,13.05,7]tetradeca-3,8-diyn-2-ol

C26H40O7Si2 — CID 102446916

IUPAC(1S,2S,5S,7R,10R,12R,13S)-12-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-trimethylsilyloxy-6,14-dioxatetracyclo[8.4.0.01,13.05,7]tetradeca-3,8-diyn-2-ol
SMILESCC1(C)OC[C@H]([C@@]23C#C[C@]4(O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]5O[C@@]54[C@@H](O)C#C[C@@H]2O3)O1
InChIInChI=1S/C26H40O7Si2/c1-22(2,3)35(9,10)32-17-15-24(33-34(6,7)8)13-14-25(20-16-28-23(4,5)29-20)19(30-25)12-11-18(27)26(24)21(17)31-26/h17-21,27H,15-16H2,1-10H3/t17-,18+,19+,20-,21+,24+,25-,26+/m1/s1
InChIKeyBQHQURIHRFRKIJ-JHOXUQFISA-N
MW520.77 g/mol
LogP3.18
Rot. Bonds5

About (1S,2S,5S,7R,10R,12R,13S)-12-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-trimethylsilyloxy-6,14-dioxatetracyclo[8.4.0.01,13.05,7]tetradeca-3,8-diyn-2-ol

(1S,2S,5S,7R,10R,12R,13S)-12-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-trimethylsilyloxy-6,14-dioxatetracyclo[8.4.0.01,13.05,7]tetradeca-3,8-diyn-2-ol (PubChem CID 102446916) has the molecular formula C26H40O7Si2 and a molecular weight of 520.77 g/mol. Its IUPAC name is (1S,2S,5S,7R,10R,12R,13S)-12-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-trimethylsilyloxy-6,14-dioxatetracyclo[8.4.0.01,13.05,7]tetradeca-3,8-diyn-2-ol.

Molecular Properties

Compound Name(1S,2S,5S,7R,10R,12R,13S)-12-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-trimethylsilyloxy-6,14-dioxatetracyclo[8.4.0.01,13.05,7]tetradeca-3,8-diyn-2-ol
PubChem CID102446916
Molecular FormulaC26H40O7Si2
Molecular Weight520.77 g/mol
Exact Mass520.23
IUPAC Name(1S,2S,5S,7R,10R,12R,13S)-12-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-trimethylsilyloxy-6,14-dioxatetracyclo[8.4.0.01,13.05,7]tetradeca-3,8-diyn-2-ol
SMILESCC1(C)OC[C@H]([C@@]23C#C[C@]4(O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]5O[C@@]54[C@@H](O)C#C[C@@H]2O3)O1
InChIInChI=1S/C26H40O7Si2/c1-22(2,3)35(9,10)32-17-15-24(33-34(6,7)8)13-14-25(20-16-28-23(4,5)29-20)19(30-25)12-11-18(27)26(24)21(17)31-26/h17-21,27H,15-16H2,1-10H3/t17-,18+,19+,20-,21+,24+,25-,26+/m1/s1
InChIKeyBQHQURIHRFRKIJ-JHOXUQFISA-N
XLogP3.18
TPSA82.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.77
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2S,5S,7R,10R,12R,13S)-12-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-trimethylsilyloxy-6,14-dioxatetracyclo[8.4.0.01,13.05,7]tetradeca-3,8-diyn-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,7R,10R,12R,13S)-12-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-trimethylsilyloxy-6,14-dioxatetracyclo[8.4.0.01,13.05,7]tetradeca-3,8-diyn-2-ol?
The IUPAC name of (1S,2S,5S,7R,10R,12R,13S)-12-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-trimethylsilyloxy-6,14-dioxatetracyclo[8.4.0.01,13.05,7]tetradeca-3,8-diyn-2-ol (CID 102446916) is (1S,2S,5S,7R,10R,12R,13S)-12-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-trimethylsilyloxy-6,14-dioxatetracyclo[8.4.0.01,13.05,7]tetradeca-3,8-diyn-2-ol.
What is the SMILES notation for (1S,2S,5S,7R,10R,12R,13S)-12-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-trimethylsilyloxy-6,14-dioxatetracyclo[8.4.0.01,13.05,7]tetradeca-3,8-diyn-2-ol?
The canonical SMILES for (1S,2S,5S,7R,10R,12R,13S)-12-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-trimethylsilyloxy-6,14-dioxatetracyclo[8.4.0.01,13.05,7]tetradeca-3,8-diyn-2-ol is CC1(C)OC[C@H]([C@@]23C#C[C@]4(O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]5O[C@@]54[C@@H](O)C#C[C@@H]2O3)O1.
What is the InChIKey of (1S,2S,5S,7R,10R,12R,13S)-12-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-trimethylsilyloxy-6,14-dioxatetracyclo[8.4.0.01,13.05,7]tetradeca-3,8-diyn-2-ol?
The InChIKey is BQHQURIHRFRKIJ-JHOXUQFISA-N. The full InChI is InChI=1S/C26H40O7Si2/c1-22(2,3)35(9,10)32-17-15-24(33-34(6,7)8)13-14-25(20-16-28-23(4,5)29-20)19(30-25)12-11-18(27)26(24)21(17)31-26/h17-21,27H,15-16H2,1-10H3/t17-,18+,19+,20-,21+,24+,25-,26+/m1/s1.
What are the key properties of (1S,2S,5S,7R,10R,12R,13S)-12-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-trimethylsilyloxy-6,14-dioxatetracyclo[8.4.0.01,13.05,7]tetradeca-3,8-diyn-2-ol?
(1S,2S,5S,7R,10R,12R,13S)-12-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-trimethylsilyloxy-6,14-dioxatetracyclo[8.4.0.01,13.05,7]tetradeca-3,8-diyn-2-ol has a molecular weight of 520.77 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,7R,10R,12R,13S)-12-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-trimethylsilyloxy-6,14-dioxatetracyclo[8.4.0.01,13.05,7]tetradeca-3,8-diyn-2-ol is sourced from PubChem (CID 102446916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).