(2S,3S,4aS,6R,9aR)-6-[[(1R,3S,4R,7S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-10-methyl-9-(3-phenylmethoxypropyl)-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl]-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-2,3,4,4a,8,9-hexahydropyrano[3,2-b]oxepin-7-one

C66H96O10Si2 — CID 101399973

IUPAC(2S,3S,4aS,6R,9aR)-6-[[(1R,3S,4R,7S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-10-methyl-9-(3-phenylmethoxypropyl)-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl]-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-2,3,4,4a,8,9-hexahydropyrano[3,2-b]oxepin-7-one
SMILESCOc1ccc(CO[C@@H]2CC[C@@H]3O[C@H](CCCOCc4ccccc4)[C@](C)(O[Si](C)(C)C(C)(C)C)CC[C@H]3O[C@H]2C[C@H]2O[C@H]3C[C@H](C)[C@H](CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@]3(C)CCC2=O)cc1
InChIInChI=1S/C66H96O10Si2/c1-48-44-62-65(8,75-55(48)30-22-43-71-78(64(5,6)7,52-26-18-14-19-27-52)53-28-20-15-21-29-53)40-38-54(67)59(74-62)45-60-56(70-47-50-32-34-51(68-10)35-33-50)36-37-57-58(72-60)39-41-66(9,76-77(11,12)63(2,3)4)61(73-57)31-23-42-69-46-49-24-16-13-17-25-49/h13-21,24-29,32-35,48,55-62H,22-23,30-31,36-47H2,1-12H3/t48-,55-,56+,57-,58+,59+,60-,61+,62-,65+,66+/m0/s1
InChIKeyRKHTVKOCRZNYIY-YWMYYZFNSA-N
MW1105.66 g/mol
LogP13.50
Rot. Bonds21

About (2S,3S,4aS,6R,9aR)-6-[[(1R,3S,4R,7S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-10-methyl-9-(3-phenylmethoxypropyl)-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl]-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-2,3,4,4a,8,9-hexahydropyrano[3,2-b]oxepin-7-one

(2S,3S,4aS,6R,9aR)-6-[[(1R,3S,4R,7S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-10-methyl-9-(3-phenylmethoxypropyl)-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl]-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-2,3,4,4a,8,9-hexahydropyrano[3,2-b]oxepin-7-one (PubChem CID 101399973) has the molecular formula C66H96O10Si2 and a molecular weight of 1105.66 g/mol. Its IUPAC name is (2S,3S,4aS,6R,9aR)-6-[[(1R,3S,4R,7S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-10-methyl-9-(3-phenylmethoxypropyl)-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl]-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-2,3,4,4a,8,9-hexahydropyrano[3,2-b]oxepin-7-one.

Molecular Properties

Compound Name(2S,3S,4aS,6R,9aR)-6-[[(1R,3S,4R,7S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-10-methyl-9-(3-phenylmethoxypropyl)-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl]-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-2,3,4,4a,8,9-hexahydropyrano[3,2-b]oxepin-7-one
PubChem CID101399973
Molecular FormulaC66H96O10Si2
Molecular Weight1105.66 g/mol
Exact Mass1104.65
IUPAC Name(2S,3S,4aS,6R,9aR)-6-[[(1R,3S,4R,7S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-10-methyl-9-(3-phenylmethoxypropyl)-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl]-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-2,3,4,4a,8,9-hexahydropyrano[3,2-b]oxepin-7-one
SMILESCOc1ccc(CO[C@@H]2CC[C@@H]3O[C@H](CCCOCc4ccccc4)[C@](C)(O[Si](C)(C)C(C)(C)C)CC[C@H]3O[C@H]2C[C@H]2O[C@H]3C[C@H](C)[C@H](CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@]3(C)CCC2=O)cc1
InChIInChI=1S/C66H96O10Si2/c1-48-44-62-65(8,75-55(48)30-22-43-71-78(64(5,6)7,52-26-18-14-19-27-52)53-28-20-15-21-29-53)40-38-54(67)59(74-62)45-60-56(70-47-50-32-34-51(68-10)35-33-50)36-37-57-58(72-60)39-41-66(9,76-77(11,12)63(2,3)4)61(73-57)31-23-42-69-46-49-24-16-13-17-25-49/h13-21,24-29,32-35,48,55-62H,22-23,30-31,36-47H2,1-12H3/t48-,55-,56+,57-,58+,59+,60-,61+,62-,65+,66+/m0/s1
InChIKeyRKHTVKOCRZNYIY-YWMYYZFNSA-N
XLogP13.50
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001105.66
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3S,4aS,6R,9aR)-6-[[(1R,3S,4R,7S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-10-methyl-9-(3-phenylmethoxypropyl)-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl]-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-2,3,4,4a,8,9-hexahydropyrano[3,2-b]oxepin-7-one with MolForge

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Related Compounds

3-[(1S,3R,4S,7R)-9-[[(2S,3S,4aS,6R,7R,8S,9aR)-7,8-bis(methoxymethoxy)-3,9a-dimethyl-2-(3-phenylmethoxypropyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,8-dioxabicyclo[5.5.0]dodec-9-en-3-yl]propoxy-tert-butyl-diphenylsilane
CID 56946245
[(2S,3R,6S,7R)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-yl] 2-[(2S,3S,4aS,6R,7R,8S,9aR)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-7,8-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]acetate
CID 53235803
(1S,3R,6R,7R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6,12-dimethyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol
CID 10795740
(1R,3S,5R,6S,8R,10S,12R,13S)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[3-[(4-methoxyphenyl)methoxy]propyl]-3,5-dimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol
CID 11592732
(2S,3R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-ol
CID 53235768
(2S,3R,4aS,7S,9aR)-7-[(4-methoxyphenyl)methoxy]-6-methylidene-3-phenylmethoxy-2-(3-phenylmethoxypropyl)-2,3,4,4a,7,8,9,9a-octahydropyrano[3,2-b]oxepine
CID 122385504
2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde
CID 11083458
3-[(1R,3S,6S,8R,11S,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-(4-methoxyphenyl)-14-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-13-yl]propan-1-ol
CID 15965856
2-[(2S,3S,4S,4aR,6R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxy-3-trimethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethyl-triphenylphosphanium
CID 11829238
[(2S,3R,4aS,6R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl trifluoromethanesulfonate
CID 11614428
3-[(2R,3R,4S,4aS,6R,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methoxy]-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propan-1-ol
CID 10996272
[(3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-5,6-dimethyloxan-3-yl] acetate;iodomethane
CID 91531895

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aS,6R,9aR)-6-[[(1R,3S,4R,7S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-10-methyl-9-(3-phenylmethoxypropyl)-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl]-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-2,3,4,4a,8,9-hexahydropyrano[3,2-b]oxepin-7-one?
The IUPAC name of (2S,3S,4aS,6R,9aR)-6-[[(1R,3S,4R,7S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-10-methyl-9-(3-phenylmethoxypropyl)-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl]-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-2,3,4,4a,8,9-hexahydropyrano[3,2-b]oxepin-7-one (CID 101399973) is (2S,3S,4aS,6R,9aR)-6-[[(1R,3S,4R,7S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-10-methyl-9-(3-phenylmethoxypropyl)-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl]-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-2,3,4,4a,8,9-hexahydropyrano[3,2-b]oxepin-7-one.
What is the SMILES notation for (2S,3S,4aS,6R,9aR)-6-[[(1R,3S,4R,7S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-10-methyl-9-(3-phenylmethoxypropyl)-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl]-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-2,3,4,4a,8,9-hexahydropyrano[3,2-b]oxepin-7-one?
The canonical SMILES for (2S,3S,4aS,6R,9aR)-6-[[(1R,3S,4R,7S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-10-methyl-9-(3-phenylmethoxypropyl)-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl]-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-2,3,4,4a,8,9-hexahydropyrano[3,2-b]oxepin-7-one is COc1ccc(CO[C@@H]2CC[C@@H]3O[C@H](CCCOCc4ccccc4)[C@](C)(O[Si](C)(C)C(C)(C)C)CC[C@H]3O[C@H]2C[C@H]2O[C@H]3C[C@H](C)[C@H](CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@]3(C)CCC2=O)cc1.
What is the InChIKey of (2S,3S,4aS,6R,9aR)-6-[[(1R,3S,4R,7S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-10-methyl-9-(3-phenylmethoxypropyl)-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl]-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-2,3,4,4a,8,9-hexahydropyrano[3,2-b]oxepin-7-one?
The InChIKey is RKHTVKOCRZNYIY-YWMYYZFNSA-N. The full InChI is InChI=1S/C66H96O10Si2/c1-48-44-62-65(8,75-55(48)30-22-43-71-78(64(5,6)7,52-26-18-14-19-27-52)53-28-20-15-21-29-53)40-38-54(67)59(74-62)45-60-56(70-47-50-32-34-51(68-10)35-33-50)36-37-57-58(72-60)39-41-66(9,76-77(11,12)63(2,3)4)61(73-57)31-23-42-69-46-49-24-16-13-17-25-49/h13-21,24-29,32-35,48,55-62H,22-23,30-31,36-47H2,1-12H3/t48-,55-,56+,57-,58+,59+,60-,61+,62-,65+,66+/m0/s1.
What are the key properties of (2S,3S,4aS,6R,9aR)-6-[[(1R,3S,4R,7S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-10-methyl-9-(3-phenylmethoxypropyl)-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl]-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-2,3,4,4a,8,9-hexahydropyrano[3,2-b]oxepin-7-one?
(2S,3S,4aS,6R,9aR)-6-[[(1R,3S,4R,7S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-10-methyl-9-(3-phenylmethoxypropyl)-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl]-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-2,3,4,4a,8,9-hexahydropyrano[3,2-b]oxepin-7-one has a molecular weight of 1105.66 g/mol, XLogP of 13.50, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aS,6R,9aR)-6-[[(1R,3S,4R,7S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-10-methyl-9-(3-phenylmethoxypropyl)-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl]-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-2,3,4,4a,8,9-hexahydropyrano[3,2-b]oxepin-7-one is sourced from PubChem (CID 101399973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).