[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-5-[(1E)-3-[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate

C31H54O7Si — CID 11519768

IUPAC[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-5-[(1E)-3-[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate
SMILESC=C(/C=C/[C@@H]1OC(C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)COC(=O)C(C)(C)C)[C@H]1COC2(CCCC2)O1
InChIInChI=1S/C31H54O7Si/c1-21(24-20-34-31(36-24)17-13-14-18-31)15-16-23-26(37-30(9,10)35-23)25(38-39(11,12)29(6,7)8)22(2)19-33-27(32)28(3,4)5/h15-16,22-26H,1,13-14,17-20H2,2-12H3/b16-15+/t22-,23+,24-,25-,26+/m1/s1
InChIKeyVISCQIHEVICVBY-DGWOCFCFSA-N
MW566.85 g/mol
LogP6.92
Rot. Bonds9

About [(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-5-[(1E)-3-[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate

[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-5-[(1E)-3-[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate (PubChem CID 11519768) has the molecular formula C31H54O7Si and a molecular weight of 566.85 g/mol. Its IUPAC name is [(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-5-[(1E)-3-[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-5-[(1E)-3-[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate
PubChem CID11519768
Molecular FormulaC31H54O7Si
Molecular Weight566.85 g/mol
Exact Mass566.36
IUPAC Name[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-5-[(1E)-3-[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate
SMILESC=C(/C=C/[C@@H]1OC(C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)COC(=O)C(C)(C)C)[C@H]1COC2(CCCC2)O1
InChIInChI=1S/C31H54O7Si/c1-21(24-20-34-31(36-24)17-13-14-18-31)15-16-23-26(37-30(9,10)35-23)25(38-39(11,12)29(6,7)8)22(2)19-33-27(32)28(3,4)5/h15-16,22-26H,1,13-14,17-20H2,2-12H3/b16-15+/t22-,23+,24-,25-,26+/m1/s1
InChIKeyVISCQIHEVICVBY-DGWOCFCFSA-N
XLogP6.92
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.85
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-5-[(1E)-3-[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(3aS,4R,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-yl] acetate
CID 10784509
methyl (E)-3-[(4S,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10950578
[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate
CID 11495330
methyl (E)-3-[(4R,5R)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 101948317
methyl (Z)-6-[(4S,5R)-5-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enoate
CID 177429100
(1S,4Z,6R,10R,13E,15S,19R,20S)-8,8,15-trimethyl-18-[(2R)-4-tributylstannylpent-4-en-2-yl]-19-triethylsilyloxy-7,9,17,23-tetraoxatricyclo[18.2.1.06,10]tricosa-4,11,13-trien-16-one
CID 177516802

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-5-[(1E)-3-[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-5-[(1E)-3-[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate (CID 11519768) is [(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-5-[(1E)-3-[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-5-[(1E)-3-[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-5-[(1E)-3-[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate is C=C(/C=C/[C@@H]1OC(C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)COC(=O)C(C)(C)C)[C@H]1COC2(CCCC2)O1.
What is the InChIKey of [(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-5-[(1E)-3-[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate?
The InChIKey is VISCQIHEVICVBY-DGWOCFCFSA-N. The full InChI is InChI=1S/C31H54O7Si/c1-21(24-20-34-31(36-24)17-13-14-18-31)15-16-23-26(37-30(9,10)35-23)25(38-39(11,12)29(6,7)8)22(2)19-33-27(32)28(3,4)5/h15-16,22-26H,1,13-14,17-20H2,2-12H3/b16-15+/t22-,23+,24-,25-,26+/m1/s1.
What are the key properties of [(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-5-[(1E)-3-[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate?
[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-5-[(1E)-3-[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate has a molecular weight of 566.85 g/mol, XLogP of 6.92, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-5-[(1E)-3-[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11519768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).