(1R,3S,5R,6S,8R,10S,12R,13S)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[3-[(4-methoxyphenyl)methoxy]propyl]-3,5-dimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol

C35H62O8Si2 — CID 11592732

IUPAC(1R,3S,5R,6S,8R,10S,12R,13S)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[3-[(4-methoxyphenyl)methoxy]propyl]-3,5-dimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol
SMILESCOc1ccc(COCCC[C@@H]2O[C@@H]3C[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@H]4O[C@@]3(C)C[C@@]2(C)O[Si](C)(C)C)cc1
InChIInChI=1S/C35H62O8Si2/c1-33(2,3)45(10,11)39-23-30-27(36)18-19-28-29(40-30)21-32-34(4,42-28)24-35(5,43-44(7,8)9)31(41-32)13-12-20-38-22-25-14-16-26(37-6)17-15-25/h14-17,27-32,36H,12-13,18-24H2,1-11H3/t27-,28+,29-,30+,31-,32+,34-,35+/m0/s1
InChIKeyKNNSIBHXHZDXRI-KSDATOOPSA-N
MW667.05 g/mol
LogP7.24
Rot. Bonds12

About (1R,3S,5R,6S,8R,10S,12R,13S)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[3-[(4-methoxyphenyl)methoxy]propyl]-3,5-dimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol

(1R,3S,5R,6S,8R,10S,12R,13S)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[3-[(4-methoxyphenyl)methoxy]propyl]-3,5-dimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol (PubChem CID 11592732) has the molecular formula C35H62O8Si2 and a molecular weight of 667.05 g/mol. Its IUPAC name is (1R,3S,5R,6S,8R,10S,12R,13S)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[3-[(4-methoxyphenyl)methoxy]propyl]-3,5-dimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol.

Molecular Properties

Compound Name(1R,3S,5R,6S,8R,10S,12R,13S)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[3-[(4-methoxyphenyl)methoxy]propyl]-3,5-dimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol
PubChem CID11592732
Molecular FormulaC35H62O8Si2
Molecular Weight667.05 g/mol
Exact Mass666.40
IUPAC Name(1R,3S,5R,6S,8R,10S,12R,13S)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[3-[(4-methoxyphenyl)methoxy]propyl]-3,5-dimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol
SMILESCOc1ccc(COCCC[C@@H]2O[C@@H]3C[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@H]4O[C@@]3(C)C[C@@]2(C)O[Si](C)(C)C)cc1
InChIInChI=1S/C35H62O8Si2/c1-33(2,3)45(10,11)39-23-30-27(36)18-19-28-29(40-30)21-32-34(4,42-28)24-35(5,43-44(7,8)9)31(41-32)13-12-20-38-22-25-14-16-26(37-6)17-15-25/h14-17,27-32,36H,12-13,18-24H2,1-11H3/t27-,28+,29-,30+,31-,32+,34-,35+/m0/s1
InChIKeyKNNSIBHXHZDXRI-KSDATOOPSA-N
XLogP7.24
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.05
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,3S,5R,6S,8R,10S,12R,13S)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[3-[(4-methoxyphenyl)methoxy]propyl]-3,5-dimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol with MolForge

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Related Compounds

[(2S,3R,4aS,6R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl trifluoromethanesulfonate
CID 11614428
(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,3R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-ol
CID 53235768
(1R)-1-[(2S,4S,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyloxolan-2-yl]-2-[(4-methoxyphenyl)methoxy]ethanol
CID 10502461
(4S,5S)-5-[(4-methoxyphenyl)methoxymethyl]oxolane-2,4-diol
CID 171123464
[(3aR,4R,5S,6R,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-6-yl]methanol
CID 11598179
[(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol
CID 11053700
[(2R,4aS,7S,8R,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-methyl-1-methylidene-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane
CID 102212441
3-[(1S,3R,4S,7R)-9-[[(2S,3S,4aS,6R,7R,8S,9aR)-7,8-bis(methoxymethoxy)-3,9a-dimethyl-2-(3-phenylmethoxypropyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,8-dioxabicyclo[5.5.0]dodec-9-en-3-yl]propoxy-tert-butyl-diphenylsilane
CID 56946245
tert-butyl-[(1R)-1-[(2R,5R)-5-[2-[(4-methoxyphenyl)methoxy]ethyl]oxolan-2-yl]-3-methylbut-2-enoxy]-dimethylsilane
CID 52951766
(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane-2-carbaldehyde
CID 57060202
[(1R,2S,5R)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopentyl]methanol
CID 10789658

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,6S,8R,10S,12R,13S)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[3-[(4-methoxyphenyl)methoxy]propyl]-3,5-dimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol?
The IUPAC name of (1R,3S,5R,6S,8R,10S,12R,13S)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[3-[(4-methoxyphenyl)methoxy]propyl]-3,5-dimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol (CID 11592732) is (1R,3S,5R,6S,8R,10S,12R,13S)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[3-[(4-methoxyphenyl)methoxy]propyl]-3,5-dimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol.
What is the SMILES notation for (1R,3S,5R,6S,8R,10S,12R,13S)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[3-[(4-methoxyphenyl)methoxy]propyl]-3,5-dimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol?
The canonical SMILES for (1R,3S,5R,6S,8R,10S,12R,13S)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[3-[(4-methoxyphenyl)methoxy]propyl]-3,5-dimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol is COc1ccc(COCCC[C@@H]2O[C@@H]3C[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@H]4O[C@@]3(C)C[C@@]2(C)O[Si](C)(C)C)cc1.
What is the InChIKey of (1R,3S,5R,6S,8R,10S,12R,13S)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[3-[(4-methoxyphenyl)methoxy]propyl]-3,5-dimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol?
The InChIKey is KNNSIBHXHZDXRI-KSDATOOPSA-N. The full InChI is InChI=1S/C35H62O8Si2/c1-33(2,3)45(10,11)39-23-30-27(36)18-19-28-29(40-30)21-32-34(4,42-28)24-35(5,43-44(7,8)9)31(41-32)13-12-20-38-22-25-14-16-26(37-6)17-15-25/h14-17,27-32,36H,12-13,18-24H2,1-11H3/t27-,28+,29-,30+,31-,32+,34-,35+/m0/s1.
What are the key properties of (1R,3S,5R,6S,8R,10S,12R,13S)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[3-[(4-methoxyphenyl)methoxy]propyl]-3,5-dimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol?
(1R,3S,5R,6S,8R,10S,12R,13S)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[3-[(4-methoxyphenyl)methoxy]propyl]-3,5-dimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol has a molecular weight of 667.05 g/mol, XLogP of 7.24, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,6S,8R,10S,12R,13S)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[3-[(4-methoxyphenyl)methoxy]propyl]-3,5-dimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol is sourced from PubChem (CID 11592732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).