(2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-one

C36H56O6Si2 — CID 102355023

IUPAC(2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-one
SMILESCC[Si](CC)(CC)O[C@@H]1C(=O)[C@@H](O)C[C@](C)(OCOC)[C@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](C)[C@@H]12
InChIInChI=1S/C36H56O6Si2/c1-10-43(11-2,12-3)42-34-32-26(4)31(23-29(32)36(8,40-25-39-9)24-30(37)33(34)38)41-44(35(5,6)7,27-19-15-13-16-20-27)28-21-17-14-18-22-28/h13-22,26,29-32,34,37H,10-12,23-25H2,1-9H3/t26-,29-,30-,31-,32+,34-,36-/m0/s1
InChIKeyMCKKKWZVANMNNG-LFYDODDCSA-N
MW641.01 g/mol
LogP6.31
Rot. Bonds12

About (2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-one

(2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-one (PubChem CID 102355023) has the molecular formula C36H56O6Si2 and a molecular weight of 641.01 g/mol. Its IUPAC name is (2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-one.

Molecular Properties

Compound Name(2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-one
PubChem CID102355023
Molecular FormulaC36H56O6Si2
Molecular Weight641.01 g/mol
Exact Mass640.36
IUPAC Name(2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-one
SMILESCC[Si](CC)(CC)O[C@@H]1C(=O)[C@@H](O)C[C@](C)(OCOC)[C@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](C)[C@@H]12
InChIInChI=1S/C36H56O6Si2/c1-10-43(11-2,12-3)42-34-32-26(4)31(23-29(32)36(8,40-25-39-9)24-30(37)33(34)38)41-44(35(5,6)7,27-19-15-13-16-20-27)28-21-17-14-18-22-28/h13-22,26,29-32,34,37H,10-12,23-25H2,1-9H3/t26-,29-,30-,31-,32+,34-,36-/m0/s1
InChIKeyMCKKKWZVANMNNG-LFYDODDCSA-N
XLogP6.31
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.01
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-one?
The IUPAC name of (2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-one (CID 102355023) is (2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-one.
What is the SMILES notation for (2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-one?
The canonical SMILES for (2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-one is CC[Si](CC)(CC)O[C@@H]1C(=O)[C@@H](O)C[C@](C)(OCOC)[C@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](C)[C@@H]12.
What is the InChIKey of (2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-one?
The InChIKey is MCKKKWZVANMNNG-LFYDODDCSA-N. The full InChI is InChI=1S/C36H56O6Si2/c1-10-43(11-2,12-3)42-34-32-26(4)31(23-29(32)36(8,40-25-39-9)24-30(37)33(34)38)41-44(35(5,6)7,27-19-15-13-16-20-27)28-21-17-14-18-22-28/h13-22,26,29-32,34,37H,10-12,23-25H2,1-9H3/t26-,29-,30-,31-,32+,34-,36-/m0/s1.
What are the key properties of (2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-one?
(2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-one has a molecular weight of 641.01 g/mol, XLogP of 6.31, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-one is sourced from PubChem (CID 102355023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).