methyl (2Z,4S,5S,6E,8S,9S)-5,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxydeca-2,6-dienoate

C36H66O6Si3 — CID 66572585

IUPACmethyl (2Z,4S,5S,6E,8S,9S)-5,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxydeca-2,6-dienoate
SMILESCOC(=O)/C=C\[C@H](OCc1ccccc1)[C@H](/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H66O6Si3/c1-28(40-43(12,13)34(2,3)4)30(41-44(14,15)35(5,6)7)23-24-32(42-45(16,17)36(8,9)10)31(25-26-33(37)38-11)39-27-29-21-19-18-20-22-29/h18-26,28,30-32H,27H2,1-17H3/b24-23+,26-25-/t28-,30-,31-,32-/m0/s1
InChIKeyDQRDHMAXZSOUNZ-DVVQUHRUSA-N
MW679.18 g/mol
LogP10.05
Rot. Bonds15

About methyl (2Z,4S,5S,6E,8S,9S)-5,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxydeca-2,6-dienoate

methyl (2Z,4S,5S,6E,8S,9S)-5,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxydeca-2,6-dienoate (PubChem CID 66572585) has the molecular formula C36H66O6Si3 and a molecular weight of 679.18 g/mol. Its IUPAC name is methyl (2Z,4S,5S,6E,8S,9S)-5,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxydeca-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4S,5S,6E,8S,9S)-5,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxydeca-2,6-dienoate
PubChem CID66572585
Molecular FormulaC36H66O6Si3
Molecular Weight679.18 g/mol
Exact Mass678.42
IUPAC Namemethyl (2Z,4S,5S,6E,8S,9S)-5,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxydeca-2,6-dienoate
SMILESCOC(=O)/C=C\[C@H](OCc1ccccc1)[C@H](/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H66O6Si3/c1-28(40-43(12,13)34(2,3)4)30(41-44(14,15)35(5,6)7)23-24-32(42-45(16,17)36(8,9)10)31(25-26-33(37)38-11)39-27-29-21-19-18-20-22-29/h18-26,28,30-32H,27H2,1-17H3/b24-23+,26-25-/t28-,30-,31-,32-/m0/s1
InChIKeyDQRDHMAXZSOUNZ-DVVQUHRUSA-N
XLogP10.05
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.18
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze methyl (2Z,4S,5S,6E,8S,9S)-5,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxydeca-2,6-dienoate with MolForge

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Related Compounds

methyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoate
CID 25128686
[(2S)-4-methoxy-4-oxobutan-2-yl] (E,4R,5S)-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoyl]oxy-4-phenylmethoxyhex-2-enoate
CID 11093606
methyl (E,4R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-2-enoate
CID 71547180
tert-butyl-dimethyl-[(2S,3R)-3-phenylmethoxypent-4-en-2-yl]oxysilane
CID 73333549
tert-butyl-dimethyl-[(2S,3S)-3-phenylmethoxypent-4-en-2-yl]oxysilane
CID 73333550
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
methyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate
CID 102198306
tert-butyl-dimethyl-[(3S,4S)-4-phenylmethoxypent-1-en-3-yl]oxysilane
CID 138976638
methyl (E,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)hex-2-enoate
CID 11787017
2,2,2-trifluoroethyl (E,4R,5R)-5-[(E,4R,5R)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoate
CID 101448315
methyl (Z,4S,5S,6R)-4,5,6-tris(phenylmethoxy)-7,7-bis(propylsulfanyl)hept-2-enoate
CID 101131344
methyl (2E,4E,6R,7R,8S,9S)-7-chloro-6-hydroxy-6,8-dimethyl-9-phenylmethoxydeca-2,4-dienoate
CID 101202325

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4S,5S,6E,8S,9S)-5,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxydeca-2,6-dienoate?
The IUPAC name of methyl (2Z,4S,5S,6E,8S,9S)-5,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxydeca-2,6-dienoate (CID 66572585) is methyl (2Z,4S,5S,6E,8S,9S)-5,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxydeca-2,6-dienoate.
What is the SMILES notation for methyl (2Z,4S,5S,6E,8S,9S)-5,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxydeca-2,6-dienoate?
The canonical SMILES for methyl (2Z,4S,5S,6E,8S,9S)-5,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxydeca-2,6-dienoate is COC(=O)/C=C\[C@H](OCc1ccccc1)[C@H](/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2Z,4S,5S,6E,8S,9S)-5,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxydeca-2,6-dienoate?
The InChIKey is DQRDHMAXZSOUNZ-DVVQUHRUSA-N. The full InChI is InChI=1S/C36H66O6Si3/c1-28(40-43(12,13)34(2,3)4)30(41-44(14,15)35(5,6)7)23-24-32(42-45(16,17)36(8,9)10)31(25-26-33(37)38-11)39-27-29-21-19-18-20-22-29/h18-26,28,30-32H,27H2,1-17H3/b24-23+,26-25-/t28-,30-,31-,32-/m0/s1.
What are the key properties of methyl (2Z,4S,5S,6E,8S,9S)-5,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxydeca-2,6-dienoate?
methyl (2Z,4S,5S,6E,8S,9S)-5,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxydeca-2,6-dienoate has a molecular weight of 679.18 g/mol, XLogP of 10.05, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4S,5S,6E,8S,9S)-5,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxydeca-2,6-dienoate is sourced from PubChem (CID 66572585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).