4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-prop-2-enoxypenta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-prop-2-enyl butanedioate

C52H88O10Si2 — CID 11216823

IUPAC4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-prop-2-enoxypenta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-prop-2-enyl butanedioate
SMILESC=CCOC(=O)/C=C(C)/C=C/[C@@H]1O[C@@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](CC)(CC)CC)O2)CC[C@@]1(CCCC)OC(=O)CCC(=O)OCC=C
InChIInChI=1S/C52H88O10Si2/c1-16-22-32-51(61-48(54)30-29-47(53)56-36-17-2)34-35-52(60-46(51)28-25-41(8)38-49(55)57-37-18-3)33-31-42(9)44(59-52)26-23-40(7)24-27-45(62-63(14,15)50(11,12)13)43(10)39-58-64(19-4,20-5)21-6/h17-18,23-25,27-28,38,42-46H,2-3,16,19-22,26,29-37,39H2,1,4-15H3/b27-24+,28-25+,40-23+,41-38+/t42-,43-,44+,45-,46-,51+,52-/m0/s1
InChIKeyIBINNHDSVSWPIF-YUEWGZFISA-N
MW929.44 g/mol
LogP12.83
Rot. Bonds27

About 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-prop-2-enoxypenta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-prop-2-enyl butanedioate

4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-prop-2-enoxypenta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-prop-2-enyl butanedioate (PubChem CID 11216823) has the molecular formula C52H88O10Si2 and a molecular weight of 929.44 g/mol. Its IUPAC name is 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-prop-2-enoxypenta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-prop-2-enyl butanedioate.

Molecular Properties

Compound Name4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-prop-2-enoxypenta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-prop-2-enyl butanedioate
PubChem CID11216823
Molecular FormulaC52H88O10Si2
Molecular Weight929.44 g/mol
Exact Mass928.59
IUPAC Name4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-prop-2-enoxypenta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-prop-2-enyl butanedioate
SMILESC=CCOC(=O)/C=C(C)/C=C/[C@@H]1O[C@@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](CC)(CC)CC)O2)CC[C@@]1(CCCC)OC(=O)CCC(=O)OCC=C
InChIInChI=1S/C52H88O10Si2/c1-16-22-32-51(61-48(54)30-29-47(53)56-36-17-2)34-35-52(60-46(51)28-25-41(8)38-49(55)57-37-18-3)33-31-42(9)44(59-52)26-23-40(7)24-27-45(62-63(14,15)50(11,12)13)43(10)39-58-64(19-4,20-5)21-6/h17-18,23-25,27-28,38,42-46H,2-3,16,19-22,26,29-37,39H2,1,4-15H3/b27-24+,28-25+,40-23+,41-38+/t42-,43-,44+,45-,46-,51+,52-/m0/s1
InChIKeyIBINNHDSVSWPIF-YUEWGZFISA-N
XLogP12.83
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.44
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-prop-2-enoxypenta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-prop-2-enyl butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-prop-2-enoxypenta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-prop-2-enyl butanedioate?
The IUPAC name of 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-prop-2-enoxypenta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-prop-2-enyl butanedioate (CID 11216823) is 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-prop-2-enoxypenta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-prop-2-enyl butanedioate.
What is the SMILES notation for 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-prop-2-enoxypenta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-prop-2-enyl butanedioate?
The canonical SMILES for 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-prop-2-enoxypenta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-prop-2-enyl butanedioate is C=CCOC(=O)/C=C(C)/C=C/[C@@H]1O[C@@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](CC)(CC)CC)O2)CC[C@@]1(CCCC)OC(=O)CCC(=O)OCC=C.
What is the InChIKey of 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-prop-2-enoxypenta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-prop-2-enyl butanedioate?
The InChIKey is IBINNHDSVSWPIF-YUEWGZFISA-N. The full InChI is InChI=1S/C52H88O10Si2/c1-16-22-32-51(61-48(54)30-29-47(53)56-36-17-2)34-35-52(60-46(51)28-25-41(8)38-49(55)57-37-18-3)33-31-42(9)44(59-52)26-23-40(7)24-27-45(62-63(14,15)50(11,12)13)43(10)39-58-64(19-4,20-5)21-6/h17-18,23-25,27-28,38,42-46H,2-3,16,19-22,26,29-37,39H2,1,4-15H3/b27-24+,28-25+,40-23+,41-38+/t42-,43-,44+,45-,46-,51+,52-/m0/s1.
What are the key properties of 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-prop-2-enoxypenta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-prop-2-enyl butanedioate?
4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-prop-2-enoxypenta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-prop-2-enyl butanedioate has a molecular weight of 929.44 g/mol, XLogP of 12.83, 27 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-prop-2-enoxypenta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-prop-2-enyl butanedioate is sourced from PubChem (CID 11216823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).