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

C46H56O7Si — CID 11585786

IUPAC(2S,3S,5R,7R,9S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-one
SMILESC[C@H]1CC[C@]2(CC(=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/C46H56O7Si/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/h5-24,35,39,42-43H,25-34H2,1-4H3/t35-,39-,42-,43-,45+,46+/m0/s1
InChIKeySVNFULPSEYKMEY-GNVDIVQSSA-N
MW749.03 g/mol
LogP8.13
Rot. Bonds13

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

(2S,3S,5R,7R,9S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-one (PubChem CID 11585786) has the molecular formula C46H56O7Si and a molecular weight of 749.03 g/mol. Its IUPAC name is (2S,3S,5R,7R,9S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-one.

Molecular Properties

Compound Name(2S,3S,5R,7R,9S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-one
PubChem CID11585786
Molecular FormulaC46H56O7Si
Molecular Weight749.03 g/mol
Exact Mass748.38
IUPAC Name(2S,3S,5R,7R,9S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-one
SMILESC[C@H]1CC[C@]2(CC(=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/C46H56O7Si/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/h5-24,35,39,42-43H,25-34H2,1-4H3/t35-,39-,42-,43-,45+,46+/m0/s1
InChIKeySVNFULPSEYKMEY-GNVDIVQSSA-N
XLogP8.13
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.03
LogP ≤ 58.13
H-Bond Donors ≤ 50
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,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-one with MolForge

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Related Compounds

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CID 13845551
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CID 10876215
(5S)-5-[(1R,2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-1-phenylmethoxypropyl]oxolan-2-one
CID 10918143
(5R)-2,2-diethyl-5-[(R)-[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-trimethylsilyloxymethyl]-1,3-dioxolan-4-one
CID 11125275
CID 11169981
CID 11169981
(E)-2-[(4S,6R)-6-[(2S)-2,4-bis(phenylmethoxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)propyl]-1,3-dioxolan-2-yl]-2-methylhex-4-en-3-one
CID 11216570
(2S,6S,7R)-2-[[(2R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-3-one
CID 11228303
methyl 2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 11261887
tert-butyl-[(E)-5-[(4S,6R,8R,10R,11R,13R)-13-methyl-11-phenylmethoxy-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane
CID 11262852
(3aR,7aR)-3a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-2,2-dimethyl-7,7a-dihydro-1,3-benzodioxol-4-one
CID 11284839
tert-butyl-[(E)-5-[(4S,6R,8S,11S,13S)-13-methyl-11-phenylmethoxy-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane
CID 11308279
1-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]butan-2-one
CID 11318128

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,7R,9S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-one?
The IUPAC name of (2S,3S,5R,7R,9S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-one (CID 11585786) is (2S,3S,5R,7R,9S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-one.
What is the SMILES notation for (2S,3S,5R,7R,9S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-one?
The canonical SMILES for (2S,3S,5R,7R,9S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-one is C[C@H]1CC[C@]2(CC(=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,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-one?
The InChIKey is SVNFULPSEYKMEY-GNVDIVQSSA-N. The full InChI is InChI=1S/C46H56O7Si/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/h5-24,35,39,42-43H,25-34H2,1-4H3/t35-,39-,42-,43-,45+,46+/m0/s1.
What are the key properties of (2S,3S,5R,7R,9S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-one?
(2S,3S,5R,7R,9S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-one has a molecular weight of 749.03 g/mol, XLogP of 8.13, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R,7R,9S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-one is sourced from PubChem (CID 11585786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).