3-[(1R,3S,6S,8R,11S,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-(4-methoxyphenyl)-14-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-13-yl]propan-1-ol

C29H48O7Si — CID 15965856

IUPAC3-[(1R,3S,6S,8R,11S,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-(4-methoxyphenyl)-14-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-13-yl]propan-1-ol
SMILESCOc1ccc([C@H]2OC[C@@H]3O[C@@H]4CC[C@](C)(O[Si](C)(C)C(C)(C)C)[C@@H](CCCO)O[C@H]4CC[C@H]3O2)cc1
InChIInChI=1S/C29H48O7Si/c1-28(2,3)37(6,7)36-29(4)17-16-24-22(34-26(29)9-8-18-30)14-15-23-25(33-24)19-32-27(35-23)20-10-12-21(31-5)13-11-20/h10-13,22-27,30H,8-9,14-19H2,1-7H3/t22-,23+,24+,25-,26+,27-,29-/m0/s1
InChIKeyBABCQKGKCQJJRU-JXYPADOKSA-N
MW536.78 g/mol
LogP5.76
Rot. Bonds7

About 3-[(1R,3S,6S,8R,11S,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-(4-methoxyphenyl)-14-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-13-yl]propan-1-ol

3-[(1R,3S,6S,8R,11S,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-(4-methoxyphenyl)-14-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-13-yl]propan-1-ol (PubChem CID 15965856) has the molecular formula C29H48O7Si and a molecular weight of 536.78 g/mol. Its IUPAC name is 3-[(1R,3S,6S,8R,11S,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-(4-methoxyphenyl)-14-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-13-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(1R,3S,6S,8R,11S,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-(4-methoxyphenyl)-14-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-13-yl]propan-1-ol
PubChem CID15965856
Molecular FormulaC29H48O7Si
Molecular Weight536.78 g/mol
Exact Mass536.32
IUPAC Name3-[(1R,3S,6S,8R,11S,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-(4-methoxyphenyl)-14-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-13-yl]propan-1-ol
SMILESCOc1ccc([C@H]2OC[C@@H]3O[C@@H]4CC[C@](C)(O[Si](C)(C)C(C)(C)C)[C@@H](CCCO)O[C@H]4CC[C@H]3O2)cc1
InChIInChI=1S/C29H48O7Si/c1-28(2,3)37(6,7)36-29(4)17-16-24-22(34-26(29)9-8-18-30)14-15-23-25(33-24)19-32-27(35-23)20-10-12-21(31-5)13-11-20/h10-13,22-27,30H,8-9,14-19H2,1-7H3/t22-,23+,24+,25-,26+,27-,29-/m0/s1
InChIKeyBABCQKGKCQJJRU-JXYPADOKSA-N
XLogP5.76
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.78
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(1R,3S,6S,8R,11S,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-(4-methoxyphenyl)-14-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-13-yl]propan-1-ol with MolForge

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Related Compounds

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CID 11034557
(4aR,6S,8aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 167262418
(2R,6S,7R)-6-ethyl-2-(4-methoxyphenyl)-4a,6,7,8,9,10,11,11a-octahydro-4H-[1,3]dioxino[5,4-b]oxonin-7-ol
CID 102317710
[(2R,4aR,6S,7R,8aS)-2-(4-methoxyphenyl)-6-(3-phenylsulfanylpropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane
CID 11752918
methyl 2-[(2R,4aR,6S,10aS)-2-(4-methoxyphenyl)-7-oxo-8-trimethylsilyl-4,4a,8,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-6-yl]acetate
CID 16720996
(2S,3R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-ol
CID 53235768
(2S,3S,4aS,6R,9aR)-6-[[(1R,3S,4R,7S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-10-methyl-9-(3-phenylmethoxypropyl)-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl]-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-2,3,4,4a,8,9-hexahydropyrano[3,2-b]oxepin-7-one
CID 101399973
(2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 86310159
(1R)-1-[(2S,4R,4aR,6R,8aS)-2,6-bis(4-methoxyphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
CID 102288303
[(4S,5S)-4-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]oxy-tert-butyl-dimethylsilane
CID 11685963
(4aR,6R,8aS)-2-(4-butoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102250030
(2R,4aR,6R,8aS)-2-(4-butoxyphenyl)-6-(4-chlorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10549132

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S,6S,8R,11S,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-(4-methoxyphenyl)-14-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-13-yl]propan-1-ol?
The IUPAC name of 3-[(1R,3S,6S,8R,11S,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-(4-methoxyphenyl)-14-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-13-yl]propan-1-ol (CID 15965856) is 3-[(1R,3S,6S,8R,11S,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-(4-methoxyphenyl)-14-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-13-yl]propan-1-ol.
What is the SMILES notation for 3-[(1R,3S,6S,8R,11S,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-(4-methoxyphenyl)-14-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-13-yl]propan-1-ol?
The canonical SMILES for 3-[(1R,3S,6S,8R,11S,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-(4-methoxyphenyl)-14-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-13-yl]propan-1-ol is COc1ccc([C@H]2OC[C@@H]3O[C@@H]4CC[C@](C)(O[Si](C)(C)C(C)(C)C)[C@@H](CCCO)O[C@H]4CC[C@H]3O2)cc1.
What is the InChIKey of 3-[(1R,3S,6S,8R,11S,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-(4-methoxyphenyl)-14-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-13-yl]propan-1-ol?
The InChIKey is BABCQKGKCQJJRU-JXYPADOKSA-N. The full InChI is InChI=1S/C29H48O7Si/c1-28(2,3)37(6,7)36-29(4)17-16-24-22(34-26(29)9-8-18-30)14-15-23-25(33-24)19-32-27(35-23)20-10-12-21(31-5)13-11-20/h10-13,22-27,30H,8-9,14-19H2,1-7H3/t22-,23+,24+,25-,26+,27-,29-/m0/s1.
What are the key properties of 3-[(1R,3S,6S,8R,11S,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-(4-methoxyphenyl)-14-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-13-yl]propan-1-ol?
3-[(1R,3S,6S,8R,11S,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-(4-methoxyphenyl)-14-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-13-yl]propan-1-ol has a molecular weight of 536.78 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3S,6S,8R,11S,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-(4-methoxyphenyl)-14-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-13-yl]propan-1-ol is sourced from PubChem (CID 15965856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).