[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-5-methyl-7-oxodeca-2,4,8-trienoate

C31H48O5Si — CID 46855129

IUPAC[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-5-methyl-7-oxodeca-2,4,8-trienoate
SMILESC=C[C@@H]1CC(=C)C[C@H](C/C=C/C(=O)C/C(C)=C\C=C\C(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)CC(=C)C)O1
InChIInChI=1S/C31H48O5Si/c1-11-27-20-25(5)21-28(35-27)16-13-15-26(32)19-24(4)14-12-17-30(33)36-29(18-23(2)3)22-34-37(9,10)31(6,7)8/h11-15,17,27-29H,1-2,5,16,18-22H2,3-4,6-10H3/b15-13+,17-12+,24-14-/t27-,28+,29+/m1/s1
InChIKeyLGBDPGYOCVWKCH-KJTHTKSNSA-N
MW528.81 g/mol
LogP7.58
Rot. Bonds14

About [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-5-methyl-7-oxodeca-2,4,8-trienoate

[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-5-methyl-7-oxodeca-2,4,8-trienoate (PubChem CID 46855129) has the molecular formula C31H48O5Si and a molecular weight of 528.81 g/mol. Its IUPAC name is [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-5-methyl-7-oxodeca-2,4,8-trienoate.

Molecular Properties

Compound Name[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-5-methyl-7-oxodeca-2,4,8-trienoate
PubChem CID46855129
Molecular FormulaC31H48O5Si
Molecular Weight528.81 g/mol
Exact Mass528.33
IUPAC Name[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-5-methyl-7-oxodeca-2,4,8-trienoate
SMILESC=C[C@@H]1CC(=C)C[C@H](C/C=C/C(=O)C/C(C)=C\C=C\C(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)CC(=C)C)O1
InChIInChI=1S/C31H48O5Si/c1-11-27-20-25(5)21-28(35-27)16-13-15-26(32)19-24(4)14-12-17-30(33)36-29(18-23(2)3)22-34-37(9,10)31(6,7)8/h11-15,17,27-29H,1-2,5,16,18-22H2,3-4,6-10H3/b15-13+,17-12+,24-14-/t27-,28+,29+/m1/s1
InChIKeyLGBDPGYOCVWKCH-KJTHTKSNSA-N
XLogP7.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.81
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-5-methyl-7-oxodeca-2,4,8-trienoate with MolForge

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Related Compounds

methyl (E)-4-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]but-2-enoate
CID 44397378
octyl (E)-4-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylideneoxan-2-yl]-3-methylbut-2-enoate
CID 101185873
ethyl (E)-3-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]prop-2-enoate
CID 15934809
ethyl (2E,4E)-5-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]penta-2,4-dienoate
CID 15934810
methyl (E)-3-[(6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohepten-1-yl]prop-2-enoate
CID 12162139
(9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-7,8,9,9a-tetrahydro-6H-cyclohepta[b]pyran-2-one
CID 12162141
(1S,2E,5S,8E,10Z,14E,17S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione
CID 46855130
methyl (E)-5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]pent-2-enoate
CID 101383531
methyl (E)-4-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylbut-2-enoate
CID 102146553
methyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxooxan-2-yl]-3-methylbut-2-enoate
CID 102146555
Methyl 13-oxo-9-trimethylsilyloxy-10-methoxy-11-octadecenoate
CID 129724923
[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienoate
CID 134943406

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-5-methyl-7-oxodeca-2,4,8-trienoate?
The IUPAC name of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-5-methyl-7-oxodeca-2,4,8-trienoate (CID 46855129) is [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-5-methyl-7-oxodeca-2,4,8-trienoate.
What is the SMILES notation for [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-5-methyl-7-oxodeca-2,4,8-trienoate?
The canonical SMILES for [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-5-methyl-7-oxodeca-2,4,8-trienoate is C=C[C@@H]1CC(=C)C[C@H](C/C=C/C(=O)C/C(C)=C\C=C\C(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)CC(=C)C)O1.
What is the InChIKey of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-5-methyl-7-oxodeca-2,4,8-trienoate?
The InChIKey is LGBDPGYOCVWKCH-KJTHTKSNSA-N. The full InChI is InChI=1S/C31H48O5Si/c1-11-27-20-25(5)21-28(35-27)16-13-15-26(32)19-24(4)14-12-17-30(33)36-29(18-23(2)3)22-34-37(9,10)31(6,7)8/h11-15,17,27-29H,1-2,5,16,18-22H2,3-4,6-10H3/b15-13+,17-12+,24-14-/t27-,28+,29+/m1/s1.
What are the key properties of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-5-methyl-7-oxodeca-2,4,8-trienoate?
[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-5-methyl-7-oxodeca-2,4,8-trienoate has a molecular weight of 528.81 g/mol, XLogP of 7.58, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-5-methyl-7-oxodeca-2,4,8-trienoate is sourced from PubChem (CID 46855129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).