1-[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-methyl-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]propan-2-one

C31H50O6Si — CID 101152477

IUPAC1-[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-methyl-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]propan-2-one
SMILESCC(=O)C[C@H]1CCC[C@@]2(CC[C@@]3(O[C@H](CCOCc4ccccc4)CC[C@@]3(C)O[Si](C)(C)C(C)(C)C)O2)O1
InChIInChI=1S/C31H50O6Si/c1-24(32)22-27-14-11-17-30(34-27)19-20-31(36-30)29(5,37-38(6,7)28(2,3)4)18-15-26(35-31)16-21-33-23-25-12-9-8-10-13-25/h8-10,12-13,26-27H,11,14-23H2,1-7H3/t26-,27+,29+,30+,31+/m0/s1
InChIKeyIAEJGQSZCOWZIR-KCLYVBLVSA-N
MW546.82 g/mol
LogP7.30
Rot. Bonds9

About 1-[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-methyl-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]propan-2-one

1-[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-methyl-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]propan-2-one (PubChem CID 101152477) has the molecular formula C31H50O6Si and a molecular weight of 546.82 g/mol. Its IUPAC name is 1-[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-methyl-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-methyl-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]propan-2-one
PubChem CID101152477
Molecular FormulaC31H50O6Si
Molecular Weight546.82 g/mol
Exact Mass546.34
IUPAC Name1-[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-methyl-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]propan-2-one
SMILESCC(=O)C[C@H]1CCC[C@@]2(CC[C@@]3(O[C@H](CCOCc4ccccc4)CC[C@@]3(C)O[Si](C)(C)C(C)(C)C)O2)O1
InChIInChI=1S/C31H50O6Si/c1-24(32)22-27-14-11-17-30(34-27)19-20-31(36-30)29(5,37-38(6,7)28(2,3)4)18-15-26(35-31)16-21-33-23-25-12-9-8-10-13-25/h8-10,12-13,26-27H,11,14-23H2,1-7H3/t26-,27+,29+,30+,31+/m0/s1
InChIKeyIAEJGQSZCOWZIR-KCLYVBLVSA-N
XLogP7.30
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.82
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-methyl-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]propan-2-one 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

benzyl 2-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]acetate
CID 12192987
tert-butyl-dimethyl-[(2R,3S,6R)-4-methylidene-6-[(2S,3S)-3-phenyl-1,4-dioxaspiro[4.5]decan-2-yl]-2-[(E)-prop-1-enyl]oxan-3-yl]oxysilane
CID 101185878
methyl 2-[(4R,6S)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]acetate
CID 134837499
methyl 2-[(4R,5R,6R)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 134837500
(4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 134837826
2-[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 10721932
methyl 2-[(2R,3S,4S,6S)-3-methyl-6-(2-phenylmethoxyethyl)-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 10885293
4-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]butan-2-one
CID 10915789
(+)-1R,4S,5S-5-benzyloxymethoxymethyl-1-tert-butyldimethylsiloxymethyl-4-(prop-2-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11167039
(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
(-)-1R,5S-5-benzyloxymethoxymethyl-1-tert-butyldimethylsiloxymethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11270063
(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

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-methyl-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]propan-2-one?
The IUPAC name of 1-[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-methyl-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]propan-2-one (CID 101152477) is 1-[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-methyl-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]propan-2-one.
What is the SMILES notation for 1-[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-methyl-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]propan-2-one?
The canonical SMILES for 1-[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-methyl-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]propan-2-one is CC(=O)C[C@H]1CCC[C@@]2(CC[C@@]3(O[C@H](CCOCc4ccccc4)CC[C@@]3(C)O[Si](C)(C)C(C)(C)C)O2)O1.
What is the InChIKey of 1-[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-methyl-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]propan-2-one?
The InChIKey is IAEJGQSZCOWZIR-KCLYVBLVSA-N. The full InChI is InChI=1S/C31H50O6Si/c1-24(32)22-27-14-11-17-30(34-27)19-20-31(36-30)29(5,37-38(6,7)28(2,3)4)18-15-26(35-31)16-21-33-23-25-12-9-8-10-13-25/h8-10,12-13,26-27H,11,14-23H2,1-7H3/t26-,27+,29+,30+,31+/m0/s1.
What are the key properties of 1-[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-methyl-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]propan-2-one?
1-[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-methyl-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]propan-2-one has a molecular weight of 546.82 g/mol, XLogP of 7.30, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-methyl-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]propan-2-one is sourced from PubChem (CID 101152477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).