1-[(2S,3S,4aR,8aS)-3-[[(2R,3S,4aR,6S,7R,9aS)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanone

C60H86O9Si3 — CID 10996739

IUPAC1-[(2S,3S,4aR,8aS)-3-[[(2R,3S,4aR,6S,7R,9aS)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanone
SMILESCC(=O)[C@H]1O[C@H]2CCCO[C@@H]2C[C@@H]1O[C@@H]1CC[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]2O[C@H]1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C60H86O9Si3/c1-43(61)57-55(40-52-48(68-57)34-25-38-62-52)66-49-35-36-50-53(65-51(49)37-39-63-70(11,12)58(2,3)4)41-54(69-72(60(8,9)10,46-30-21-15-22-31-46)47-32-23-16-24-33-47)56(67-50)42-64-71(59(5,6)7,44-26-17-13-18-27-44)45-28-19-14-20-29-45/h13-24,26-33,48-57H,25,34-42H2,1-12H3/t48-,49+,50-,51-,52+,53+,54-,55-,56+,57+/m0/s1
InChIKeyHDQRIJDOAWERGG-ARBJJLMYSA-N
MW1035.60 g/mol
LogP10.30
Rot. Bonds16

About 1-[(2S,3S,4aR,8aS)-3-[[(2R,3S,4aR,6S,7R,9aS)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanone

1-[(2S,3S,4aR,8aS)-3-[[(2R,3S,4aR,6S,7R,9aS)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanone (PubChem CID 10996739) has the molecular formula C60H86O9Si3 and a molecular weight of 1035.60 g/mol. Its IUPAC name is 1-[(2S,3S,4aR,8aS)-3-[[(2R,3S,4aR,6S,7R,9aS)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S,4aR,8aS)-3-[[(2R,3S,4aR,6S,7R,9aS)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanone
PubChem CID10996739
Molecular FormulaC60H86O9Si3
Molecular Weight1035.60 g/mol
Exact Mass1034.56
IUPAC Name1-[(2S,3S,4aR,8aS)-3-[[(2R,3S,4aR,6S,7R,9aS)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanone
SMILESCC(=O)[C@H]1O[C@H]2CCCO[C@@H]2C[C@@H]1O[C@@H]1CC[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]2O[C@H]1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C60H86O9Si3/c1-43(61)57-55(40-52-48(68-57)34-25-38-62-52)66-49-35-36-50-53(65-51(49)37-39-63-70(11,12)58(2,3)4)41-54(69-72(60(8,9)10,46-30-21-15-22-31-46)47-32-23-16-24-33-47)56(67-50)42-64-71(59(5,6)7,44-26-17-13-18-27-44)45-28-19-14-20-29-45/h13-24,26-33,48-57H,25,34-42H2,1-12H3/t48-,49+,50-,51-,52+,53+,54-,55-,56+,57+/m0/s1
InChIKeyHDQRIJDOAWERGG-ARBJJLMYSA-N
XLogP10.30
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.60
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(2S,3S,4aR,8aS)-3-[[(2R,3S,4aR,6S,7R,9aS)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4aR,8aS)-3-[[(2R,3S,4aR,6S,7R,9aS)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanone?
The IUPAC name of 1-[(2S,3S,4aR,8aS)-3-[[(2R,3S,4aR,6S,7R,9aS)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanone (CID 10996739) is 1-[(2S,3S,4aR,8aS)-3-[[(2R,3S,4aR,6S,7R,9aS)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S,4aR,8aS)-3-[[(2R,3S,4aR,6S,7R,9aS)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanone?
The canonical SMILES for 1-[(2S,3S,4aR,8aS)-3-[[(2R,3S,4aR,6S,7R,9aS)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanone is CC(=O)[C@H]1O[C@H]2CCCO[C@@H]2C[C@@H]1O[C@@H]1CC[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]2O[C@H]1CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(2S,3S,4aR,8aS)-3-[[(2R,3S,4aR,6S,7R,9aS)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanone?
The InChIKey is HDQRIJDOAWERGG-ARBJJLMYSA-N. The full InChI is InChI=1S/C60H86O9Si3/c1-43(61)57-55(40-52-48(68-57)34-25-38-62-52)66-49-35-36-50-53(65-51(49)37-39-63-70(11,12)58(2,3)4)41-54(69-72(60(8,9)10,46-30-21-15-22-31-46)47-32-23-16-24-33-47)56(67-50)42-64-71(59(5,6)7,44-26-17-13-18-27-44)45-28-19-14-20-29-45/h13-24,26-33,48-57H,25,34-42H2,1-12H3/t48-,49+,50-,51-,52+,53+,54-,55-,56+,57+/m0/s1.
What are the key properties of 1-[(2S,3S,4aR,8aS)-3-[[(2R,3S,4aR,6S,7R,9aS)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanone?
1-[(2S,3S,4aR,8aS)-3-[[(2R,3S,4aR,6S,7R,9aS)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanone has a molecular weight of 1035.60 g/mol, XLogP of 10.30, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4aR,8aS)-3-[[(2R,3S,4aR,6S,7R,9aS)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanone is sourced from PubChem (CID 10996739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).