[(2R,3S,4aR,6S,7R,8aS)-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2-[[(1R,3S,8R,10S,12R,13S)-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-5-en-6-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane

C57H74O10Si — CID 15201959

IUPAC[(2R,3S,4aR,6S,7R,8aS)-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2-[[(1R,3S,8R,10S,12R,13S)-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-5-en-6-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@H]2O[C@@H](CCOCc3ccccc3)[C@H](OCc3ccccc3)C[C@@H]2O[C@@H]1CC1=CC[C@@H]2O[C@@H]3C[C@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O[C@H]3C[C@H]2O1
InChIInChI=1S/C57H74O10Si/c1-57(2,3)68(4,5)67-55-34-54-52(31-47(60-37-42-22-14-8-15-23-42)46(64-54)28-29-58-35-40-18-10-6-11-19-40)65-49(55)30-44-26-27-45-50(62-44)33-53-51(63-45)32-48(61-38-43-24-16-9-17-25-43)56(66-53)39-59-36-41-20-12-7-13-21-41/h6-26,45-56H,27-39H2,1-5H3/t45-,46-,47+,48-,49+,50+,51+,52-,53-,54+,55-,56+/m0/s1
InChIKeyKMPYLIVNBNUEMR-VBRSDDBDSA-N
MW947.29 g/mol
LogP11.06
Rot. Bonds19

About [(2R,3S,4aR,6S,7R,8aS)-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2-[[(1R,3S,8R,10S,12R,13S)-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-5-en-6-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane

[(2R,3S,4aR,6S,7R,8aS)-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2-[[(1R,3S,8R,10S,12R,13S)-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-5-en-6-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 15201959) has the molecular formula C57H74O10Si and a molecular weight of 947.29 g/mol. Its IUPAC name is [(2R,3S,4aR,6S,7R,8aS)-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2-[[(1R,3S,8R,10S,12R,13S)-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-5-en-6-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2R,3S,4aR,6S,7R,8aS)-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2-[[(1R,3S,8R,10S,12R,13S)-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-5-en-6-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane
PubChem CID15201959
Molecular FormulaC57H74O10Si
Molecular Weight947.29 g/mol
Exact Mass946.51
IUPAC Name[(2R,3S,4aR,6S,7R,8aS)-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2-[[(1R,3S,8R,10S,12R,13S)-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-5-en-6-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@H]2O[C@@H](CCOCc3ccccc3)[C@H](OCc3ccccc3)C[C@@H]2O[C@@H]1CC1=CC[C@@H]2O[C@@H]3C[C@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O[C@H]3C[C@H]2O1
InChIInChI=1S/C57H74O10Si/c1-57(2,3)68(4,5)67-55-34-54-52(31-47(60-37-42-22-14-8-15-23-42)46(64-54)28-29-58-35-40-18-10-6-11-19-40)65-49(55)30-44-26-27-45-50(62-44)33-53-51(63-45)32-48(61-38-43-24-16-9-17-25-43)56(66-53)39-59-36-41-20-12-7-13-21-41/h6-26,45-56H,27-39H2,1-5H3/t45-,46-,47+,48-,49+,50+,51+,52-,53-,54+,55-,56+/m0/s1
InChIKeyKMPYLIVNBNUEMR-VBRSDDBDSA-N
XLogP11.06
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.29
LogP ≤ 511.06
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 [(2R,3S,4aR,6S,7R,8aS)-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2-[[(1R,3S,8R,10S,12R,13S)-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-5-en-6-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

(2R,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
CID 11092955
tert-butyl-[[(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-11-[(Z)-hept-1-enyl]-3,5,10,24,26-pentamethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-10-yl]oxy]-dimethylsilane
CID 44318552
(3R,4S,5R,6R)-2-(1-fluoroethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 70942251
(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 11800221
(2S,3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 14804016
(6-Allyloxy-3,4,5-tribenzyloxy-tetrahydropyran-2-yl)methoxy-tert-butyl-dimethyl-silane
CID 361712
Trimethylsilyl-2,3,4,6-tetra-O-benzyl-b-D-glucopyranoside
CID 12897502
(2E,3R,4S,5R,6R)-2-(fluoromethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 71614059
(2Z,3R,4S,5R,6R)-2-(1-fluorotridecylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 71614462
Bn(-2)[Bn(-3)][TBDPS(-6)]a-Glc1F4Ac
CID 134878596
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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4aR,6S,7R,8aS)-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2-[[(1R,3S,8R,10S,12R,13S)-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-5-en-6-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2R,3S,4aR,6S,7R,8aS)-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2-[[(1R,3S,8R,10S,12R,13S)-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-5-en-6-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane (CID 15201959) is [(2R,3S,4aR,6S,7R,8aS)-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2-[[(1R,3S,8R,10S,12R,13S)-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-5-en-6-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2R,3S,4aR,6S,7R,8aS)-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2-[[(1R,3S,8R,10S,12R,13S)-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-5-en-6-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2R,3S,4aR,6S,7R,8aS)-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2-[[(1R,3S,8R,10S,12R,13S)-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-5-en-6-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@H]1C[C@H]2O[C@@H](CCOCc3ccccc3)[C@H](OCc3ccccc3)C[C@@H]2O[C@@H]1CC1=CC[C@@H]2O[C@@H]3C[C@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O[C@H]3C[C@H]2O1.
What is the InChIKey of [(2R,3S,4aR,6S,7R,8aS)-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2-[[(1R,3S,8R,10S,12R,13S)-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-5-en-6-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is KMPYLIVNBNUEMR-VBRSDDBDSA-N. The full InChI is InChI=1S/C57H74O10Si/c1-57(2,3)68(4,5)67-55-34-54-52(31-47(60-37-42-22-14-8-15-23-42)46(64-54)28-29-58-35-40-18-10-6-11-19-40)65-49(55)30-44-26-27-45-50(62-44)33-53-51(63-45)32-48(61-38-43-24-16-9-17-25-43)56(66-53)39-59-36-41-20-12-7-13-21-41/h6-26,45-56H,27-39H2,1-5H3/t45-,46-,47+,48-,49+,50+,51+,52-,53-,54+,55-,56+/m0/s1.
What are the key properties of [(2R,3S,4aR,6S,7R,8aS)-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2-[[(1R,3S,8R,10S,12R,13S)-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-5-en-6-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane?
[(2R,3S,4aR,6S,7R,8aS)-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2-[[(1R,3S,8R,10S,12R,13S)-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-5-en-6-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 947.29 g/mol, XLogP of 11.06, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4aR,6S,7R,8aS)-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2-[[(1R,3S,8R,10S,12R,13S)-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-5-en-6-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 15201959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).