(1R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]tridec-3-yn-6-ol

C32H54O5Si — CID 102050106

IUPAC(1R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]tridec-3-yn-6-ol
SMILESCCCCCCC[C@@H](O)CC#CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@@H](c2ccc(OC)cc2)OCC1(C)C
InChIInChI=1S/C32H54O5Si/c1-10-11-12-13-14-17-26(33)18-15-16-19-28(37-38(8,9)31(2,3)4)29-32(5,6)24-35-30(36-29)25-20-22-27(34-7)23-21-25/h20-23,26,28-30,33H,10-14,17-19,24H2,1-9H3/t26-,28-,29+,30+/m1/s1
InChIKeyXSMQXQFHALBXKN-OKCNIUFZSA-N
MW546.87 g/mol
LogP8.03
Rot. Bonds13

About (1R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]tridec-3-yn-6-ol

(1R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]tridec-3-yn-6-ol (PubChem CID 102050106) has the molecular formula C32H54O5Si and a molecular weight of 546.87 g/mol. Its IUPAC name is (1R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]tridec-3-yn-6-ol.

Molecular Properties

Compound Name(1R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]tridec-3-yn-6-ol
PubChem CID102050106
Molecular FormulaC32H54O5Si
Molecular Weight546.87 g/mol
Exact Mass546.37
IUPAC Name(1R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]tridec-3-yn-6-ol
SMILESCCCCCCC[C@@H](O)CC#CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@@H](c2ccc(OC)cc2)OCC1(C)C
InChIInChI=1S/C32H54O5Si/c1-10-11-12-13-14-17-26(33)18-15-16-19-28(37-38(8,9)31(2,3)4)29-32(5,6)24-35-30(36-29)25-20-22-27(34-7)23-21-25/h20-23,26,28-30,33H,10-14,17-19,24H2,1-9H3/t26-,28-,29+,30+/m1/s1
InChIKeyXSMQXQFHALBXKN-OKCNIUFZSA-N
XLogP8.03
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.87
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]tridec-3-yn-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-3-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-hydroxytridec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one
CID 10373426
ethyl 2-hydroxy-4-[[(2R,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoate
CID 118353415
(2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-12,12-dimethoxydodec-3-yn-6-ol
CID 10894040
(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]pentadecan-2-ol
CID 71624026
(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)pentan-1-ol
CID 11631217
1-(4-methoxyphenyl)nonan-2-ol
CID 62608606
1-(4-methoxyphenoxy)tetradecan-2-ol
CID 59993706
4-heptyl-2-(4-methoxyphenyl)-1,3-dioxane
CID 23041057
2-hydroxy-4-[[(2R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoic acid
CID 118271350
methyl 2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]octadecanoate
CID 67893377
[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]methanol
CID 102271844
(3S)-1-[(4-methoxyphenyl)methoxy]dodec-5-yn-3-ol
CID 66561845

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]tridec-3-yn-6-ol?
The IUPAC name of (1R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]tridec-3-yn-6-ol (CID 102050106) is (1R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]tridec-3-yn-6-ol.
What is the SMILES notation for (1R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]tridec-3-yn-6-ol?
The canonical SMILES for (1R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]tridec-3-yn-6-ol is CCCCCCC[C@@H](O)CC#CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@@H](c2ccc(OC)cc2)OCC1(C)C.
What is the InChIKey of (1R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]tridec-3-yn-6-ol?
The InChIKey is XSMQXQFHALBXKN-OKCNIUFZSA-N. The full InChI is InChI=1S/C32H54O5Si/c1-10-11-12-13-14-17-26(33)18-15-16-19-28(37-38(8,9)31(2,3)4)29-32(5,6)24-35-30(36-29)25-20-22-27(34-7)23-21-25/h20-23,26,28-30,33H,10-14,17-19,24H2,1-9H3/t26-,28-,29+,30+/m1/s1.
What are the key properties of (1R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]tridec-3-yn-6-ol?
(1R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]tridec-3-yn-6-ol has a molecular weight of 546.87 g/mol, XLogP of 8.03, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]tridec-3-yn-6-ol is sourced from PubChem (CID 102050106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).