1-[(4aR,6S,7R,8aS)-2,2-ditert-butyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-4-[(2R,3S,6R,7S)-6-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)-3-triethylsilyloxyoxepan-2-yl]butane-2,3-dione

C52H86O10Si3 — CID 11366586

IUPAC1-[(4aR,6S,7R,8aS)-2,2-ditert-butyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-4-[(2R,3S,6R,7S)-6-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)-3-triethylsilyloxyoxepan-2-yl]butane-2,3-dione
SMILESCC[Si](CC)(CC)O[C@H]1CC[C@@](C)(OCc2ccccc2)[C@H](COCc2ccccc2)O[C@@H]1CC(=O)C(=O)C[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]2C[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C52H86O10Si3/c1-14-63(15-2,16-3)60-43-30-31-52(13,56-36-40-28-24-21-25-29-40)49(38-55-35-39-26-22-20-23-27-39)59-44(43)32-41(53)42(54)33-45-46(61-64(17-4,18-5)19-6)34-47-48(58-45)37-57-65(62-47,50(7,8)9)51(10,11)12/h20-29,43-49H,14-19,30-38H2,1-13H3/t43-,44+,45-,46+,47-,48+,49-,52+/m0/s1
InChIKeyDUQKVXFLIKMHFR-XLGXTYAYSA-N
MW955.51 g/mol
LogP12.04
Rot. Bonds22

About 1-[(4aR,6S,7R,8aS)-2,2-ditert-butyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-4-[(2R,3S,6R,7S)-6-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)-3-triethylsilyloxyoxepan-2-yl]butane-2,3-dione

1-[(4aR,6S,7R,8aS)-2,2-ditert-butyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-4-[(2R,3S,6R,7S)-6-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)-3-triethylsilyloxyoxepan-2-yl]butane-2,3-dione (PubChem CID 11366586) has the molecular formula C52H86O10Si3 and a molecular weight of 955.51 g/mol. Its IUPAC name is 1-[(4aR,6S,7R,8aS)-2,2-ditert-butyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-4-[(2R,3S,6R,7S)-6-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)-3-triethylsilyloxyoxepan-2-yl]butane-2,3-dione.

Molecular Properties

Compound Name1-[(4aR,6S,7R,8aS)-2,2-ditert-butyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-4-[(2R,3S,6R,7S)-6-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)-3-triethylsilyloxyoxepan-2-yl]butane-2,3-dione
PubChem CID11366586
Molecular FormulaC52H86O10Si3
Molecular Weight955.51 g/mol
Exact Mass954.55
IUPAC Name1-[(4aR,6S,7R,8aS)-2,2-ditert-butyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-4-[(2R,3S,6R,7S)-6-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)-3-triethylsilyloxyoxepan-2-yl]butane-2,3-dione
SMILESCC[Si](CC)(CC)O[C@H]1CC[C@@](C)(OCc2ccccc2)[C@H](COCc2ccccc2)O[C@@H]1CC(=O)C(=O)C[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]2C[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C52H86O10Si3/c1-14-63(15-2,16-3)60-43-30-31-52(13,56-36-40-28-24-21-25-29-40)49(38-55-35-39-26-22-20-23-27-39)59-44(43)32-41(53)42(54)33-45-46(61-64(17-4,18-5)19-6)34-47-48(58-45)37-57-65(62-47,50(7,8)9)51(10,11)12/h20-29,43-49H,14-19,30-38H2,1-13H3/t43-,44+,45-,46+,47-,48+,49-,52+/m0/s1
InChIKeyDUQKVXFLIKMHFR-XLGXTYAYSA-N
XLogP12.04
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.51
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-[(4aR,6S,7R,8aS)-2,2-ditert-butyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-4-[(2R,3S,6R,7S)-6-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)-3-triethylsilyloxyoxepan-2-yl]butane-2,3-dione 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

(2R,4aR,6R,8S,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
CID 10876215
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
(1S,4S,5R,6R)-4-hydroxy-5-methyl-1-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-1,10-bis(phenylmethoxy)-6-triethylsilyloxydecan-2-one
CID 11422809
2-trimethylsilylethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate
CID 11434437
2-[(2R,3R,4R,4aS,6S,7R,8aS)-4a-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,4-bis(triethylsilyloxy)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetaldehyde
CID 11693247
(4S,5R,6S,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-phenylmethoxyundecan-2-one
CID 11767630
1-[(1S,3R,4R,5R,6S,7S)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-7-yl]ethanone
CID 46176666
2-[(2R,3S,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde
CID 71537128
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
(2S,9S,10S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[tert-butyl(diphenyl)silyl]oxy-10-methyl-1-phenylmethoxyundecan-5-one
CID 102185484
(2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 134832051
(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 134832052

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6S,7R,8aS)-2,2-ditert-butyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-4-[(2R,3S,6R,7S)-6-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)-3-triethylsilyloxyoxepan-2-yl]butane-2,3-dione?
The IUPAC name of 1-[(4aR,6S,7R,8aS)-2,2-ditert-butyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-4-[(2R,3S,6R,7S)-6-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)-3-triethylsilyloxyoxepan-2-yl]butane-2,3-dione (CID 11366586) is 1-[(4aR,6S,7R,8aS)-2,2-ditert-butyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-4-[(2R,3S,6R,7S)-6-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)-3-triethylsilyloxyoxepan-2-yl]butane-2,3-dione.
What is the SMILES notation for 1-[(4aR,6S,7R,8aS)-2,2-ditert-butyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-4-[(2R,3S,6R,7S)-6-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)-3-triethylsilyloxyoxepan-2-yl]butane-2,3-dione?
The canonical SMILES for 1-[(4aR,6S,7R,8aS)-2,2-ditert-butyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-4-[(2R,3S,6R,7S)-6-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)-3-triethylsilyloxyoxepan-2-yl]butane-2,3-dione is CC[Si](CC)(CC)O[C@H]1CC[C@@](C)(OCc2ccccc2)[C@H](COCc2ccccc2)O[C@@H]1CC(=O)C(=O)C[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]2C[C@H]1O[Si](CC)(CC)CC.
What is the InChIKey of 1-[(4aR,6S,7R,8aS)-2,2-ditert-butyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-4-[(2R,3S,6R,7S)-6-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)-3-triethylsilyloxyoxepan-2-yl]butane-2,3-dione?
The InChIKey is DUQKVXFLIKMHFR-XLGXTYAYSA-N. The full InChI is InChI=1S/C52H86O10Si3/c1-14-63(15-2,16-3)60-43-30-31-52(13,56-36-40-28-24-21-25-29-40)49(38-55-35-39-26-22-20-23-27-39)59-44(43)32-41(53)42(54)33-45-46(61-64(17-4,18-5)19-6)34-47-48(58-45)37-57-65(62-47,50(7,8)9)51(10,11)12/h20-29,43-49H,14-19,30-38H2,1-13H3/t43-,44+,45-,46+,47-,48+,49-,52+/m0/s1.
What are the key properties of 1-[(4aR,6S,7R,8aS)-2,2-ditert-butyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-4-[(2R,3S,6R,7S)-6-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)-3-triethylsilyloxyoxepan-2-yl]butane-2,3-dione?
1-[(4aR,6S,7R,8aS)-2,2-ditert-butyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-4-[(2R,3S,6R,7S)-6-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)-3-triethylsilyloxyoxepan-2-yl]butane-2,3-dione has a molecular weight of 955.51 g/mol, XLogP of 12.04, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6S,7R,8aS)-2,2-ditert-butyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-4-[(2R,3S,6R,7S)-6-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)-3-triethylsilyloxyoxepan-2-yl]butane-2,3-dione is sourced from PubChem (CID 11366586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).