[(3R,4S,6R)-4-[(2R,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,4,5-trimethyloxan-2-yl]oxy-3,5-dimethyl-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate

C30H56O8Si — CID 157175885

IUPAC[(3R,4S,6R)-4-[(2R,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,4,5-trimethyloxan-2-yl]oxy-3,5-dimethyl-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate
SMILESCC[C@@H](OC(C)=O)[C@@H](C)C1O[C@](C)(O[C@@H]2C(C)[C@H](OCC[Si](C)(C)C)OC(COC(C)=O)[C@@H]2C)C[C@@H](C)[C@H]1C
InChIInChI=1S/C30H56O8Si/c1-13-25(35-24(8)32)20(4)27-19(3)18(2)16-30(9,37-27)38-28-21(5)26(17-34-23(7)31)36-29(22(28)6)33-14-15-39(10,11)12/h18-22,25-29H,13-17H2,1-12H3/t18-,19-,20-,21+,22?,25-,26?,27?,28+,29-,30-/m1/s1
InChIKeyAFSIWEHUKYPYOI-MEVWIHMRSA-N
MW572.86 g/mol
LogP6.04
Rot. Bonds12

About [(3R,4S,6R)-4-[(2R,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,4,5-trimethyloxan-2-yl]oxy-3,5-dimethyl-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate

[(3R,4S,6R)-4-[(2R,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,4,5-trimethyloxan-2-yl]oxy-3,5-dimethyl-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate (PubChem CID 157175885) has the molecular formula C30H56O8Si and a molecular weight of 572.86 g/mol. Its IUPAC name is [(3R,4S,6R)-4-[(2R,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,4,5-trimethyloxan-2-yl]oxy-3,5-dimethyl-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S,6R)-4-[(2R,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,4,5-trimethyloxan-2-yl]oxy-3,5-dimethyl-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate
PubChem CID157175885
Molecular FormulaC30H56O8Si
Molecular Weight572.86 g/mol
Exact Mass572.37
IUPAC Name[(3R,4S,6R)-4-[(2R,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,4,5-trimethyloxan-2-yl]oxy-3,5-dimethyl-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate
SMILESCC[C@@H](OC(C)=O)[C@@H](C)C1O[C@](C)(O[C@@H]2C(C)[C@H](OCC[Si](C)(C)C)OC(COC(C)=O)[C@@H]2C)C[C@@H](C)[C@H]1C
InChIInChI=1S/C30H56O8Si/c1-13-25(35-24(8)32)20(4)27-19(3)18(2)16-30(9,37-27)38-28-21(5)26(17-34-23(7)31)36-29(22(28)6)33-14-15-39(10,11)12/h18-22,25-29H,13-17H2,1-12H3/t18-,19-,20-,21+,22?,25-,26?,27?,28+,29-,30-/m1/s1
InChIKeyAFSIWEHUKYPYOI-MEVWIHMRSA-N
XLogP6.04
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.86
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,4S,6R)-4-[(2R,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,4,5-trimethyloxan-2-yl]oxy-3,5-dimethyl-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-4-[(2R,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,4,5-trimethyloxan-2-yl]oxy-3,5-dimethyl-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4S,6R)-4-[(2R,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,4,5-trimethyloxan-2-yl]oxy-3,5-dimethyl-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate (CID 157175885) is [(3R,4S,6R)-4-[(2R,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,4,5-trimethyloxan-2-yl]oxy-3,5-dimethyl-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4S,6R)-4-[(2R,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,4,5-trimethyloxan-2-yl]oxy-3,5-dimethyl-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4S,6R)-4-[(2R,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,4,5-trimethyloxan-2-yl]oxy-3,5-dimethyl-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate is CC[C@@H](OC(C)=O)[C@@H](C)C1O[C@](C)(O[C@@H]2C(C)[C@H](OCC[Si](C)(C)C)OC(COC(C)=O)[C@@H]2C)C[C@@H](C)[C@H]1C.
What is the InChIKey of [(3R,4S,6R)-4-[(2R,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,4,5-trimethyloxan-2-yl]oxy-3,5-dimethyl-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate?
The InChIKey is AFSIWEHUKYPYOI-MEVWIHMRSA-N. The full InChI is InChI=1S/C30H56O8Si/c1-13-25(35-24(8)32)20(4)27-19(3)18(2)16-30(9,37-27)38-28-21(5)26(17-34-23(7)31)36-29(22(28)6)33-14-15-39(10,11)12/h18-22,25-29H,13-17H2,1-12H3/t18-,19-,20-,21+,22?,25-,26?,27?,28+,29-,30-/m1/s1.
What are the key properties of [(3R,4S,6R)-4-[(2R,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,4,5-trimethyloxan-2-yl]oxy-3,5-dimethyl-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate?
[(3R,4S,6R)-4-[(2R,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,4,5-trimethyloxan-2-yl]oxy-3,5-dimethyl-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate has a molecular weight of 572.86 g/mol, XLogP of 6.04, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-4-[(2R,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,4,5-trimethyloxan-2-yl]oxy-3,5-dimethyl-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 157175885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).