ethyl (2Z,4E,7S,8E,10Z)-7-[tert-butyl(dimethyl)silyl]oxy-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]dodeca-2,4,8,10-tetraenoate

C35H58O6Si — CID 101375475

IUPACethyl (2Z,4E,7S,8E,10Z)-7-[tert-butyl(dimethyl)silyl]oxy-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]dodeca-2,4,8,10-tetraenoate
SMILESCCOC(=O)/C=C\C=C\C[C@@H](/C=C/C=C\C[C@H]1C[C@H](/C=C/C=C/CCC[C@@H](C)O)OC(C)(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H58O6Si/c1-10-38-33(37)27-21-15-19-24-30(41-42(8,9)34(3,4)5)23-18-14-20-26-32-28-31(39-35(6,7)40-32)25-17-13-11-12-16-22-29(2)36/h11,13-15,17-21,23,25,27,29-32,36H,10,12,16,22,24,26,28H2,1-9H3/b13-11+,19-15+,20-14-,23-18+,25-17+,27-21-/t29-,30-,31+,32+/m1/s1
InChIKeyLAYBTUNHWSQYRL-PBRXCVJUSA-N
MW602.93 g/mol
LogP8.52
Rot. Bonds17

About ethyl (2Z,4E,7S,8E,10Z)-7-[tert-butyl(dimethyl)silyl]oxy-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]dodeca-2,4,8,10-tetraenoate

ethyl (2Z,4E,7S,8E,10Z)-7-[tert-butyl(dimethyl)silyl]oxy-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]dodeca-2,4,8,10-tetraenoate (PubChem CID 101375475) has the molecular formula C35H58O6Si and a molecular weight of 602.93 g/mol. Its IUPAC name is ethyl (2Z,4E,7S,8E,10Z)-7-[tert-butyl(dimethyl)silyl]oxy-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]dodeca-2,4,8,10-tetraenoate.

Molecular Properties

Compound Nameethyl (2Z,4E,7S,8E,10Z)-7-[tert-butyl(dimethyl)silyl]oxy-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]dodeca-2,4,8,10-tetraenoate
PubChem CID101375475
Molecular FormulaC35H58O6Si
Molecular Weight602.93 g/mol
Exact Mass602.40
IUPAC Nameethyl (2Z,4E,7S,8E,10Z)-7-[tert-butyl(dimethyl)silyl]oxy-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]dodeca-2,4,8,10-tetraenoate
SMILESCCOC(=O)/C=C\C=C\C[C@@H](/C=C/C=C\C[C@H]1C[C@H](/C=C/C=C/CCC[C@@H](C)O)OC(C)(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H58O6Si/c1-10-38-33(37)27-21-15-19-24-30(41-42(8,9)34(3,4)5)23-18-14-20-26-32-28-31(39-35(6,7)40-32)25-17-13-11-12-16-22-29(2)36/h11,13-15,17-21,23,25,27,29-32,36H,10,12,16,22,24,26,28H2,1-9H3/b13-11+,19-15+,20-14-,23-18+,25-17+,27-21-/t29-,30-,31+,32+/m1/s1
InChIKeyLAYBTUNHWSQYRL-PBRXCVJUSA-N
XLogP8.52
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.93
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (2Z,4E,7S,8E,10Z)-7-[tert-butyl(dimethyl)silyl]oxy-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]dodeca-2,4,8,10-tetraenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E,7S,8E,10Z)-7-[tert-butyl(dimethyl)silyl]oxy-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]dodeca-2,4,8,10-tetraenoate?
The IUPAC name of ethyl (2Z,4E,7S,8E,10Z)-7-[tert-butyl(dimethyl)silyl]oxy-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]dodeca-2,4,8,10-tetraenoate (CID 101375475) is ethyl (2Z,4E,7S,8E,10Z)-7-[tert-butyl(dimethyl)silyl]oxy-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]dodeca-2,4,8,10-tetraenoate.
What is the SMILES notation for ethyl (2Z,4E,7S,8E,10Z)-7-[tert-butyl(dimethyl)silyl]oxy-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]dodeca-2,4,8,10-tetraenoate?
The canonical SMILES for ethyl (2Z,4E,7S,8E,10Z)-7-[tert-butyl(dimethyl)silyl]oxy-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]dodeca-2,4,8,10-tetraenoate is CCOC(=O)/C=C\C=C\C[C@@H](/C=C/C=C\C[C@H]1C[C@H](/C=C/C=C/CCC[C@@H](C)O)OC(C)(C)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (2Z,4E,7S,8E,10Z)-7-[tert-butyl(dimethyl)silyl]oxy-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]dodeca-2,4,8,10-tetraenoate?
The InChIKey is LAYBTUNHWSQYRL-PBRXCVJUSA-N. The full InChI is InChI=1S/C35H58O6Si/c1-10-38-33(37)27-21-15-19-24-30(41-42(8,9)34(3,4)5)23-18-14-20-26-32-28-31(39-35(6,7)40-32)25-17-13-11-12-16-22-29(2)36/h11,13-15,17-21,23,25,27,29-32,36H,10,12,16,22,24,26,28H2,1-9H3/b13-11+,19-15+,20-14-,23-18+,25-17+,27-21-/t29-,30-,31+,32+/m1/s1.
What are the key properties of ethyl (2Z,4E,7S,8E,10Z)-7-[tert-butyl(dimethyl)silyl]oxy-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]dodeca-2,4,8,10-tetraenoate?
ethyl (2Z,4E,7S,8E,10Z)-7-[tert-butyl(dimethyl)silyl]oxy-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]dodeca-2,4,8,10-tetraenoate has a molecular weight of 602.93 g/mol, XLogP of 8.52, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E,7S,8E,10Z)-7-[tert-butyl(dimethyl)silyl]oxy-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]dodeca-2,4,8,10-tetraenoate is sourced from PubChem (CID 101375475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).