(2S,3S,5R,7R,9S,11S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-ol

C46H58O7Si — CID 11693422

IUPAC(2S,3S,5R,7R,9S,11S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-ol
SMILESC[C@H]1CC[C@]2(C[C@@H](O)C[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)O[C@]12C[C@H](OCc1ccccc1)[C@H](CCOCc1ccccc1)O2
InChIInChI=1S/C46H58O7Si/c1-35-25-27-45(30-38(47)29-39(51-45)34-50-54(44(2,3)4,40-21-13-7-14-22-40)41-23-15-8-16-24-41)53-46(35)31-43(49-33-37-19-11-6-12-20-37)42(52-46)26-28-48-32-36-17-9-5-10-18-36/h5-24,35,38-39,42-43,47H,25-34H2,1-4H3/t35-,38-,39-,42-,43-,45+,46+/m0/s1
InChIKeyXFORTXMQLHSZNJ-QFOYCPQGSA-N
MW751.05 g/mol
LogP7.92
Rot. Bonds13

About (2S,3S,5R,7R,9S,11S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-ol

(2S,3S,5R,7R,9S,11S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-ol (PubChem CID 11693422) has the molecular formula C46H58O7Si and a molecular weight of 751.05 g/mol. Its IUPAC name is (2S,3S,5R,7R,9S,11S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-ol.

Molecular Properties

Compound Name(2S,3S,5R,7R,9S,11S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-ol
PubChem CID11693422
Molecular FormulaC46H58O7Si
Molecular Weight751.05 g/mol
Exact Mass750.40
IUPAC Name(2S,3S,5R,7R,9S,11S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-ol
SMILESC[C@H]1CC[C@]2(C[C@@H](O)C[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)O[C@]12C[C@H](OCc1ccccc1)[C@H](CCOCc1ccccc1)O2
InChIInChI=1S/C46H58O7Si/c1-35-25-27-45(30-38(47)29-39(51-45)34-50-54(44(2,3)4,40-21-13-7-14-22-40)41-23-15-8-16-24-41)53-46(35)31-43(49-33-37-19-11-6-12-20-37)42(52-46)26-28-48-32-36-17-9-5-10-18-36/h5-24,35,38-39,42-43,47H,25-34H2,1-4H3/t35-,38-,39-,42-,43-,45+,46+/m0/s1
InChIKeyXFORTXMQLHSZNJ-QFOYCPQGSA-N
XLogP7.92
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.05
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3S,5R,7R,9S,11S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-ol with MolForge

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Related Compounds

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CID 563647
2,3,4,6-Tetrakis-O-(phenylmethyl)-alpha-D-glucopyranose
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2,3,4,6-Tetrakis-O-(phenylmethyl)-D-galactopyranose
CID 2734154
2,3,4,6-Tetra-O-benzyl-D-glucopyranose
CID 6409834
2,3,4,6-Tetrakis-O-(phenylmethyl)-D-glucopyranose
CID 10940502
2,3,4,6-Tetra-O-benzyl-alpha-L-glucopyranose
CID 54149221
(2S,3S,4R,5R,6R)-2-(cyclohexylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 16043277
(2S,3S,4R,5R,6R)-2-benzyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 44414384
(2S,3S,4R,5R,6R)-2-(2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 44414641
Methyl 2,3,4,6-tetrakis-O-(phenylmethyl)-alpha-D-glucopyranoside
CID 10840491
benzyl 2,3,4-tri-O-benzyl-D-glucopyranoside
CID 53903679
Methyl 2,3,4,6-tetra-o-benzyl-D-glucopyranoside
CID 11203703

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,7R,9S,11S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-ol?
The IUPAC name of (2S,3S,5R,7R,9S,11S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-ol (CID 11693422) is (2S,3S,5R,7R,9S,11S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-ol.
What is the SMILES notation for (2S,3S,5R,7R,9S,11S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-ol?
The canonical SMILES for (2S,3S,5R,7R,9S,11S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-ol is C[C@H]1CC[C@]2(C[C@@H](O)C[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)O[C@]12C[C@H](OCc1ccccc1)[C@H](CCOCc1ccccc1)O2.
What is the InChIKey of (2S,3S,5R,7R,9S,11S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-ol?
The InChIKey is XFORTXMQLHSZNJ-QFOYCPQGSA-N. The full InChI is InChI=1S/C46H58O7Si/c1-35-25-27-45(30-38(47)29-39(51-45)34-50-54(44(2,3)4,40-21-13-7-14-22-40)41-23-15-8-16-24-41)53-46(35)31-43(49-33-37-19-11-6-12-20-37)42(52-46)26-28-48-32-36-17-9-5-10-18-36/h5-24,35,38-39,42-43,47H,25-34H2,1-4H3/t35-,38-,39-,42-,43-,45+,46+/m0/s1.
What are the key properties of (2S,3S,5R,7R,9S,11S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-ol?
(2S,3S,5R,7R,9S,11S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-ol has a molecular weight of 751.05 g/mol, XLogP of 7.92, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R,7R,9S,11S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-ol is sourced from PubChem (CID 11693422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).