(2S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-(triethylsilyloxymethyl)oxolan-2-yl]non-4-enyl]-2-methyl-2H-furan-5-one

C31H58O5Si2 — CID 10578910

IUPAC(2S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-(triethylsilyloxymethyl)oxolan-2-yl]non-4-enyl]-2-methyl-2H-furan-5-one
SMILESCC[Si](CC)(CC)OC[C@@H]1CC[C@H](CCCC/C=C/C[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C31H58O5Si2/c1-10-38(11-2,12-3)33-24-29-21-20-27(35-29)18-16-14-13-15-17-19-28(36-37(8,9)31(5,6)7)23-26-22-25(4)34-30(26)32/h15,17,22,25,27-29H,10-14,16,18-21,23-24H2,1-9H3/b17-15+/t25-,27-,28+,29-/m0/s1
InChIKeyYEFWSKJVABUXKB-QMYAJZJLSA-N
MW566.97 g/mol
LogP8.71
Rot. Bonds17

About (2S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-(triethylsilyloxymethyl)oxolan-2-yl]non-4-enyl]-2-methyl-2H-furan-5-one

(2S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-(triethylsilyloxymethyl)oxolan-2-yl]non-4-enyl]-2-methyl-2H-furan-5-one (PubChem CID 10578910) has the molecular formula C31H58O5Si2 and a molecular weight of 566.97 g/mol. Its IUPAC name is (2S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-(triethylsilyloxymethyl)oxolan-2-yl]non-4-enyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-(triethylsilyloxymethyl)oxolan-2-yl]non-4-enyl]-2-methyl-2H-furan-5-one
PubChem CID10578910
Molecular FormulaC31H58O5Si2
Molecular Weight566.97 g/mol
Exact Mass566.38
IUPAC Name(2S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-(triethylsilyloxymethyl)oxolan-2-yl]non-4-enyl]-2-methyl-2H-furan-5-one
SMILESCC[Si](CC)(CC)OC[C@@H]1CC[C@H](CCCC/C=C/C[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C31H58O5Si2/c1-10-38(11-2,12-3)33-24-29-21-20-27(35-29)18-16-14-13-15-17-19-28(36-37(8,9)31(5,6)7)23-26-22-25(4)34-30(26)32/h15,17,22,25,27-29H,10-14,16,18-21,23-24H2,1-9H3/b17-15+/t25-,27-,28+,29-/m0/s1
InChIKeyYEFWSKJVABUXKB-QMYAJZJLSA-N
XLogP8.71
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.97
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-(triethylsilyloxymethyl)oxolan-2-yl]non-4-enyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-(triethylsilyloxymethyl)oxolan-2-yl]non-4-enyl]-2-methyl-2H-furan-5-one (CID 10578910) is (2S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-(triethylsilyloxymethyl)oxolan-2-yl]non-4-enyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-(triethylsilyloxymethyl)oxolan-2-yl]non-4-enyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-(triethylsilyloxymethyl)oxolan-2-yl]non-4-enyl]-2-methyl-2H-furan-5-one is CC[Si](CC)(CC)OC[C@@H]1CC[C@H](CCCC/C=C/C[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (2S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-(triethylsilyloxymethyl)oxolan-2-yl]non-4-enyl]-2-methyl-2H-furan-5-one?
The InChIKey is YEFWSKJVABUXKB-QMYAJZJLSA-N. The full InChI is InChI=1S/C31H58O5Si2/c1-10-38(11-2,12-3)33-24-29-21-20-27(35-29)18-16-14-13-15-17-19-28(36-37(8,9)31(5,6)7)23-26-22-25(4)34-30(26)32/h15,17,22,25,27-29H,10-14,16,18-21,23-24H2,1-9H3/b17-15+/t25-,27-,28+,29-/m0/s1.
What are the key properties of (2S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-(triethylsilyloxymethyl)oxolan-2-yl]non-4-enyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-(triethylsilyloxymethyl)oxolan-2-yl]non-4-enyl]-2-methyl-2H-furan-5-one has a molecular weight of 566.97 g/mol, XLogP of 8.71, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-(triethylsilyloxymethyl)oxolan-2-yl]non-4-enyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 10578910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).