(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

C23H32O5Si — CID 11407397

IUPAC(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
SMILESCC1(C)OC[C@H]([C@]23C#CC4=C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4[C@@H](O)C#C[C@H]2O3)O1
InChIInChI=1S/C23H32O5Si/c1-21(2,3)29(6,7)28-16-12-15-10-11-23(20-14-25-22(4,5)26-20)19(27-23)9-8-18(24)17(15)13-16/h12,16-20,24H,13-14H2,1-7H3/t16-,17+,18+,19-,20-,23+/m1/s1
InChIKeyNQPUJXMEPDBSTC-AGKSVDAPSA-N
MW416.59 g/mol
LogP2.99
Rot. Bonds3

About (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

(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 (PubChem CID 11407397) has the molecular formula C23H32O5Si and a molecular weight of 416.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11407397
Molecular FormulaC23H32O5Si
Molecular Weight416.59 g/mol
Exact Mass416.20
IUPAC Name(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
SMILESCC1(C)OC[C@H]([C@]23C#CC4=C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4[C@@H](O)C#C[C@H]2O3)O1
InChIInChI=1S/C23H32O5Si/c1-21(2,3)29(6,7)28-16-12-15-10-11-23(20-14-25-22(4,5)26-20)19(27-23)9-8-18(24)17(15)13-16/h12,16-20,24H,13-14H2,1-7H3/t16-,17+,18+,19-,20-,23+/m1/s1
InChIKeyNQPUJXMEPDBSTC-AGKSVDAPSA-N
XLogP2.99
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (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 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
tert-butyl-[[(1R,3S,6E,12S)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxatricyclo[8.3.0.01,3]trideca-6,10-dien-4,8-diyn-12-yl]oxy]-dimethylsilane
CID 134978127
(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
[(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
(4S,6R,10S,11S,12R)-11-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-12-(1-ethoxyethoxy)-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyn-10-ol
CID 10940099
tert-butyl-[[(4S,6R,9E,11R,12R)-11-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.04,6]trideca-1(13),9-dien-2,7-diyn-12-yl]oxy]-dimethylsilane
CID 10984251
(4S,6R,9R,10R,11S,12R)-10,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-12-(methoxymethoxy)-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyn-9-ol
CID 11192767
(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
tert-butyl-[[(1R,3S,6E,12S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxatricyclo[8.3.0.01,3]trideca-6,10-dien-4,8-diyn-12-yl]oxy]-dimethylsilane
CID 11383996
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)OC[C@H]([C@]23C#CC4=C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4[C@@H](O)C#C[C@H]2O3)O1.
What is the InChIKey of (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?
The InChIKey is NQPUJXMEPDBSTC-AGKSVDAPSA-N. The full InChI is InChI=1S/C23H32O5Si/c1-21(2,3)29(6,7)28-16-12-15-10-11-23(20-14-25-22(4,5)26-20)19(27-23)9-8-18(24)17(15)13-16/h12,16-20,24H,13-14H2,1-7H3/t16-,17+,18+,19-,20-,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 416.59 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11407397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).