[(E,1S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] propanoate

C32H54O7Si — CID 59026965

IUPAC[(E,1S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] propanoate
SMILESC=C(CCC[C@@H]1CC=C[C@@H](CC=O)O1)CC(/C=C/C[C@H](OC(=O)CC)[C@H]1COC(C)(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H54O7Si/c1-10-30(34)37-28(29-23-35-32(6,7)38-29)19-13-18-27(39-40(8,9)31(3,4)5)22-24(2)14-11-15-25-16-12-17-26(36-25)20-21-33/h12-13,17-18,21,25-29H,2,10-11,14-16,19-20,22-23H2,1,3-9H3/b18-13+/t25-,26+,27?,28+,29-/m1/s1
InChIKeyWBXWDVBJGOXYMG-VTUDWJKSSA-N
MW578.86 g/mol
LogP7.22
Rot. Bonds16

About [(E,1S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] propanoate

[(E,1S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] propanoate (PubChem CID 59026965) has the molecular formula C32H54O7Si and a molecular weight of 578.86 g/mol. Its IUPAC name is [(E,1S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] propanoate.

Molecular Properties

Compound Name[(E,1S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] propanoate
PubChem CID59026965
Molecular FormulaC32H54O7Si
Molecular Weight578.86 g/mol
Exact Mass578.36
IUPAC Name[(E,1S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] propanoate
SMILESC=C(CCC[C@@H]1CC=C[C@@H](CC=O)O1)CC(/C=C/C[C@H](OC(=O)CC)[C@H]1COC(C)(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H54O7Si/c1-10-30(34)37-28(29-23-35-32(6,7)38-29)19-13-18-27(39-40(8,9)31(3,4)5)22-24(2)14-11-15-25-16-12-17-26(36-25)20-21-33/h12-13,17-18,21,25-29H,2,10-11,14-16,19-20,22-23H2,1,3-9H3/b18-13+/t25-,26+,27?,28+,29-/m1/s1
InChIKeyWBXWDVBJGOXYMG-VTUDWJKSSA-N
XLogP7.22
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.86
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 [(E,1S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] propanoate?
The IUPAC name of [(E,1S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] propanoate (CID 59026965) is [(E,1S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] propanoate.
What is the SMILES notation for [(E,1S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] propanoate?
The canonical SMILES for [(E,1S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] propanoate is C=C(CCC[C@@H]1CC=C[C@@H](CC=O)O1)CC(/C=C/C[C@H](OC(=O)CC)[C@H]1COC(C)(C)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(E,1S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] propanoate?
The InChIKey is WBXWDVBJGOXYMG-VTUDWJKSSA-N. The full InChI is InChI=1S/C32H54O7Si/c1-10-30(34)37-28(29-23-35-32(6,7)38-29)19-13-18-27(39-40(8,9)31(3,4)5)22-24(2)14-11-15-25-16-12-17-26(36-25)20-21-33/h12-13,17-18,21,25-29H,2,10-11,14-16,19-20,22-23H2,1,3-9H3/b18-13+/t25-,26+,27?,28+,29-/m1/s1.
What are the key properties of [(E,1S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] propanoate?
[(E,1S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] propanoate has a molecular weight of 578.86 g/mol, XLogP of 7.22, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] propanoate is sourced from PubChem (CID 59026965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).