(2S,3R)-1-[(4R,6R)-6-[[(4R,6R)-6-[[(4S,6S)-6-[(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methyl-4-triethylsilyloxybutan-2-ol

C45H88O9Si2 — CID 11083389

IUPAC(2S,3R)-1-[(4R,6R)-6-[[(4R,6R)-6-[[(4S,6S)-6-[(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methyl-4-triethylsilyloxybutan-2-ol
SMILESCC[Si](CC)(CC)OC[C@@H](C)[C@@H](O)C[C@@H]1C[C@H](C[C@H]2C[C@H](C[C@H]3C[C@@H](/C=C/[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)OC(C)(C)O3)OC(C)(C)O2)OC(C)(C)O1
InChIInChI=1S/C45H88O9Si2/c1-19-56(20-2,21-3)47-30-33(7)40(46)29-39-28-38(52-45(15,16)53-39)27-37-26-36(50-44(13,14)51-37)25-35-24-34(48-43(11,12)49-35)23-22-32(6)41(31(4)5)54-55(17,18)42(8,9)10/h22-23,31-41,46H,19-21,24-30H2,1-18H3/b23-22+/t32-,33-,34-,35-,36+,37-,38+,39+,40+,41-/m1/s1
InChIKeyGKGZJMNAHNFXFZ-BGBQOKIMSA-N
MW829.36 g/mol
LogP11.14
Rot. Bonds19

About (2S,3R)-1-[(4R,6R)-6-[[(4R,6R)-6-[[(4S,6S)-6-[(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methyl-4-triethylsilyloxybutan-2-ol

(2S,3R)-1-[(4R,6R)-6-[[(4R,6R)-6-[[(4S,6S)-6-[(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methyl-4-triethylsilyloxybutan-2-ol (PubChem CID 11083389) has the molecular formula C45H88O9Si2 and a molecular weight of 829.36 g/mol. Its IUPAC name is (2S,3R)-1-[(4R,6R)-6-[[(4R,6R)-6-[[(4S,6S)-6-[(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methyl-4-triethylsilyloxybutan-2-ol.

Molecular Properties

Compound Name(2S,3R)-1-[(4R,6R)-6-[[(4R,6R)-6-[[(4S,6S)-6-[(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methyl-4-triethylsilyloxybutan-2-ol
PubChem CID11083389
Molecular FormulaC45H88O9Si2
Molecular Weight829.36 g/mol
Exact Mass828.60
IUPAC Name(2S,3R)-1-[(4R,6R)-6-[[(4R,6R)-6-[[(4S,6S)-6-[(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methyl-4-triethylsilyloxybutan-2-ol
SMILESCC[Si](CC)(CC)OC[C@@H](C)[C@@H](O)C[C@@H]1C[C@H](C[C@H]2C[C@H](C[C@H]3C[C@@H](/C=C/[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)OC(C)(C)O3)OC(C)(C)O2)OC(C)(C)O1
InChIInChI=1S/C45H88O9Si2/c1-19-56(20-2,21-3)47-30-33(7)40(46)29-39-28-38(52-45(15,16)53-39)27-37-26-36(50-44(13,14)51-37)25-35-24-34(48-43(11,12)49-35)23-22-32(6)41(31(4)5)54-55(17,18)42(8,9)10/h22-23,31-41,46H,19-21,24-30H2,1-18H3/b23-22+/t32-,33-,34-,35-,36+,37-,38+,39+,40+,41-/m1/s1
InChIKeyGKGZJMNAHNFXFZ-BGBQOKIMSA-N
XLogP11.14
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.36
LogP ≤ 511.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3R)-1-[(4R,6R)-6-[[(4R,6R)-6-[[(4S,6S)-6-[(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methyl-4-triethylsilyloxybutan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(4R,6R)-6-[[(4R,6R)-6-[[(4S,6S)-6-[(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methyl-4-triethylsilyloxybutan-2-ol?
The IUPAC name of (2S,3R)-1-[(4R,6R)-6-[[(4R,6R)-6-[[(4S,6S)-6-[(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methyl-4-triethylsilyloxybutan-2-ol (CID 11083389) is (2S,3R)-1-[(4R,6R)-6-[[(4R,6R)-6-[[(4S,6S)-6-[(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methyl-4-triethylsilyloxybutan-2-ol.
What is the SMILES notation for (2S,3R)-1-[(4R,6R)-6-[[(4R,6R)-6-[[(4S,6S)-6-[(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methyl-4-triethylsilyloxybutan-2-ol?
The canonical SMILES for (2S,3R)-1-[(4R,6R)-6-[[(4R,6R)-6-[[(4S,6S)-6-[(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methyl-4-triethylsilyloxybutan-2-ol is CC[Si](CC)(CC)OC[C@@H](C)[C@@H](O)C[C@@H]1C[C@H](C[C@H]2C[C@H](C[C@H]3C[C@@H](/C=C/[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)OC(C)(C)O3)OC(C)(C)O2)OC(C)(C)O1.
What is the InChIKey of (2S,3R)-1-[(4R,6R)-6-[[(4R,6R)-6-[[(4S,6S)-6-[(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methyl-4-triethylsilyloxybutan-2-ol?
The InChIKey is GKGZJMNAHNFXFZ-BGBQOKIMSA-N. The full InChI is InChI=1S/C45H88O9Si2/c1-19-56(20-2,21-3)47-30-33(7)40(46)29-39-28-38(52-45(15,16)53-39)27-37-26-36(50-44(13,14)51-37)25-35-24-34(48-43(11,12)49-35)23-22-32(6)41(31(4)5)54-55(17,18)42(8,9)10/h22-23,31-41,46H,19-21,24-30H2,1-18H3/b23-22+/t32-,33-,34-,35-,36+,37-,38+,39+,40+,41-/m1/s1.
What are the key properties of (2S,3R)-1-[(4R,6R)-6-[[(4R,6R)-6-[[(4S,6S)-6-[(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methyl-4-triethylsilyloxybutan-2-ol?
(2S,3R)-1-[(4R,6R)-6-[[(4R,6R)-6-[[(4S,6S)-6-[(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methyl-4-triethylsilyloxybutan-2-ol has a molecular weight of 829.36 g/mol, XLogP of 11.14, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[(4R,6R)-6-[[(4R,6R)-6-[[(4S,6S)-6-[(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methyl-4-triethylsilyloxybutan-2-ol is sourced from PubChem (CID 11083389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).