4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-yn-1-ol

C20H36O5Si — CID 134866331

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-yn-1-ol
SMILESCOCO[C@@H]1C[C@H](COC)C=C[C@H]1C(O)C#CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O5Si/c1-20(2,3)26(6,7)25-12-8-9-18(21)17-11-10-16(14-22-4)13-19(17)24-15-23-5/h10-11,16-19,21H,12-15H2,1-7H3/t16-,17+,18?,19-/m1/s1
InChIKeyBUOQHLIDBDCOFX-ZZJWQFMZSA-N
MW384.59 g/mol
LogP3.20
Rot. Bonds8

About 4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-yn-1-ol

4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-yn-1-ol (PubChem CID 134866331) has the molecular formula C20H36O5Si and a molecular weight of 384.59 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-yn-1-ol.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-yn-1-ol
PubChem CID134866331
Molecular FormulaC20H36O5Si
Molecular Weight384.59 g/mol
Exact Mass384.23
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-yn-1-ol
SMILESCOCO[C@@H]1C[C@H](COC)C=C[C@H]1C(O)C#CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O5Si/c1-20(2,3)26(6,7)25-12-8-9-18(21)17-11-10-16(14-22-4)13-19(17)24-15-23-5/h10-11,16-19,21H,12-15H2,1-7H3/t16-,17+,18?,19-/m1/s1
InChIKeyBUOQHLIDBDCOFX-ZZJWQFMZSA-N
XLogP3.20
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.59
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(Z,1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-en-1-ol
CID 12158800
(1R,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-5,6-bis(methoxymethoxy)-4,4-dimethylhept-2-yn-1-ol
CID 164668910
(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2-prop-2-enyloct-7-yn-1-ol
CID 11222031
(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dien-1-ol
CID 58346380
(2R)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-yn-3-ol
CID 10928259
(2R)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-yn-3-ol
CID 11293512
(2S,3R,4R,5S,6S,7Z)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6-trimethyldeca-7,9-dien-5-ol
CID 11383619
(4S,6R,7S,8S)-9-(1,3-dioxan-2-yl)-6,8-dimethyl-7-triethylsilyloxynon-1-en-4-ol
CID 11406548
(2S,3R,4S,5S,6S,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6-trimethyldeca-7,9-dien-1-ol
CID 11474668
(E,6R,7R,8R)-9-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-6,8-dimethylnon-2-en-1-ol
CID 11792898
(E,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-9-cyclohexyl-6-(methoxymethoxy)-5,7-dimethylnon-8-en-3-yn-2-ol
CID 24860178
(E,2R,5S,6R,7S)-1-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-9-cyclohexyl-6-(methoxymethoxy)-5,7-dimethylnon-8-en-3-yn-2-ol
CID 24860179

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-yn-1-ol?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-yn-1-ol (CID 134866331) is 4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-yn-1-ol.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-yn-1-ol?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-yn-1-ol is COCO[C@@H]1C[C@H](COC)C=C[C@H]1C(O)C#CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-yn-1-ol?
The InChIKey is BUOQHLIDBDCOFX-ZZJWQFMZSA-N. The full InChI is InChI=1S/C20H36O5Si/c1-20(2,3)26(6,7)25-12-8-9-18(21)17-11-10-16(14-22-4)13-19(17)24-15-23-5/h10-11,16-19,21H,12-15H2,1-7H3/t16-,17+,18?,19-/m1/s1.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-yn-1-ol?
4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-yn-1-ol has a molecular weight of 384.59 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-yn-1-ol is sourced from PubChem (CID 134866331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).