1-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]propan-2-one

C32H60O7Si2 — CID 157141482

IUPAC1-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]propan-2-one
SMILESCC[Si](CC)(CC)O[C@@H]1[C@H](CC(C)=O)O[C@]2(C[C@H](C)[C@@H]3O[C@@H]4CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]4C[C@@H]3O2)C[C@@H]1C
InChIInChI=1S/C32H60O7Si2/c1-13-40(14-2,15-3)39-29-22(5)19-32(36-25(29)16-23(6)33)18-21(4)28-26(37-32)17-24-27(35-28)20-34-41(38-24,30(7,8)9)31(10,11)12/h21-22,24-29H,13-20H2,1-12H3/t21-,22-,24+,25-,26-,27+,28-,29-,32-/m0/s1
InChIKeyAKFWOCCUFLNTIZ-FKMSQGEWSA-N
MW613.00 g/mol
LogP7.52
Rot. Bonds7

About 1-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]propan-2-one

1-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]propan-2-one (PubChem CID 157141482) has the molecular formula C32H60O7Si2 and a molecular weight of 613.00 g/mol. Its IUPAC name is 1-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]propan-2-one.

Molecular Properties

Compound Name1-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]propan-2-one
PubChem CID157141482
Molecular FormulaC32H60O7Si2
Molecular Weight613.00 g/mol
Exact Mass612.39
IUPAC Name1-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]propan-2-one
SMILESCC[Si](CC)(CC)O[C@@H]1[C@H](CC(C)=O)O[C@]2(C[C@H](C)[C@@H]3O[C@@H]4CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]4C[C@@H]3O2)C[C@@H]1C
InChIInChI=1S/C32H60O7Si2/c1-13-40(14-2,15-3)39-29-22(5)19-32(36-25(29)16-23(6)33)18-21(4)28-26(37-32)17-24-27(35-28)20-34-41(38-24,30(7,8)9)31(10,11)12/h21-22,24-29H,13-20H2,1-12H3/t21-,22-,24+,25-,26-,27+,28-,29-,32-/m0/s1
InChIKeyAKFWOCCUFLNTIZ-FKMSQGEWSA-N
XLogP7.52
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.00
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]propan-2-one with MolForge

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Related Compounds

methyl (2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6R)-6-(2-methoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-6-methoxyoxane-3-carboxylate
CID 13995303
2-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]acetic acid
CID 157363458
2-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-3'-hydroxy-4',14-dimethylspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]acetic acid
CID 157445872
methyl 2-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate
CID 158521782
1-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-3'-hydroxy-4',14-dimethylspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]propan-2-one
CID 160153634
2-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetaldehyde;methyl 2-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate
CID 160905323
2-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetaldehyde
CID 160905324
(4aR,6S,7S,8aR)-6-[(2R)-butan-2-yl]-2,2-ditert-butyl-7-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasiline;(2S)-2-[(4aR,6R,7S,8aR)-2,2-ditert-butyl-7-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]propanal
CID 161072362
1-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-3',4',14-trimethylspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]propan-2-one
CID 161100139
2-[(1S,2'S,3R,4'S,7R,9S,11R,13S)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxyethyl]-4',13-dimethyl-3'-triethylsilyloxyspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid
CID 173783962
2-[(1S,3R,8R,10S,12S,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetaldehyde
CID 173962076
2-[(1S,3R,4'S,7R,9S,11R,13S)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxyethyl]-4',13-dimethyl-3'-triethylsilyloxyspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid
CID 173962093

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]propan-2-one?
The IUPAC name of 1-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]propan-2-one (CID 157141482) is 1-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]propan-2-one.
What is the SMILES notation for 1-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]propan-2-one?
The canonical SMILES for 1-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]propan-2-one is CC[Si](CC)(CC)O[C@@H]1[C@H](CC(C)=O)O[C@]2(C[C@H](C)[C@@H]3O[C@@H]4CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]4C[C@@H]3O2)C[C@@H]1C.
What is the InChIKey of 1-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]propan-2-one?
The InChIKey is AKFWOCCUFLNTIZ-FKMSQGEWSA-N. The full InChI is InChI=1S/C32H60O7Si2/c1-13-40(14-2,15-3)39-29-22(5)19-32(36-25(29)16-23(6)33)18-21(4)28-26(37-32)17-24-27(35-28)20-34-41(38-24,30(7,8)9)31(10,11)12/h21-22,24-29H,13-20H2,1-12H3/t21-,22-,24+,25-,26-,27+,28-,29-,32-/m0/s1.
What are the key properties of 1-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]propan-2-one?
1-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]propan-2-one has a molecular weight of 613.00 g/mol, XLogP of 7.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]propan-2-one is sourced from PubChem (CID 157141482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).