methyl (2E,4S,5S)-2,4,6-trimethyl-5-[[(3S,4R)-3-methylundec-1-en-4-yl]oxy-diphenylsilyl]oxyhepta-2,6-dienoate

C35H50O4Si — CID 51002731

IUPACmethyl (2E,4S,5S)-2,4,6-trimethyl-5-[[(3S,4R)-3-methylundec-1-en-4-yl]oxy-diphenylsilyl]oxyhepta-2,6-dienoate
SMILESC=C[C@H](C)[C@@H](CCCCCCC)O[Si](O[C@H](C(=C)C)[C@@H](C)/C=C(\C)C(=O)OC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H50O4Si/c1-9-11-12-13-20-25-33(28(5)10-2)38-40(31-21-16-14-17-22-31,32-23-18-15-19-24-32)39-34(27(3)4)29(6)26-30(7)35(36)37-8/h10,14-19,21-24,26,28-29,33-34H,2-3,9,11-13,20,25H2,1,4-8H3/b30-26+/t28-,29-,33+,34+/m0/s1
InChIKeyHQNXPWGDQLAWAU-IACOPXDQSA-N
MW562.87 g/mol
LogP7.53
Rot. Bonds18

About methyl (2E,4S,5S)-2,4,6-trimethyl-5-[[(3S,4R)-3-methylundec-1-en-4-yl]oxy-diphenylsilyl]oxyhepta-2,6-dienoate

methyl (2E,4S,5S)-2,4,6-trimethyl-5-[[(3S,4R)-3-methylundec-1-en-4-yl]oxy-diphenylsilyl]oxyhepta-2,6-dienoate (PubChem CID 51002731) has the molecular formula C35H50O4Si and a molecular weight of 562.87 g/mol. Its IUPAC name is methyl (2E,4S,5S)-2,4,6-trimethyl-5-[[(3S,4R)-3-methylundec-1-en-4-yl]oxy-diphenylsilyl]oxyhepta-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2E,4S,5S)-2,4,6-trimethyl-5-[[(3S,4R)-3-methylundec-1-en-4-yl]oxy-diphenylsilyl]oxyhepta-2,6-dienoate
PubChem CID51002731
Molecular FormulaC35H50O4Si
Molecular Weight562.87 g/mol
Exact Mass562.35
IUPAC Namemethyl (2E,4S,5S)-2,4,6-trimethyl-5-[[(3S,4R)-3-methylundec-1-en-4-yl]oxy-diphenylsilyl]oxyhepta-2,6-dienoate
SMILESC=C[C@H](C)[C@@H](CCCCCCC)O[Si](O[C@H](C(=C)C)[C@@H](C)/C=C(\C)C(=O)OC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H50O4Si/c1-9-11-12-13-20-25-33(28(5)10-2)38-40(31-21-16-14-17-22-31,32-23-18-15-19-24-32)39-34(27(3)4)29(6)26-30(7)35(36)37-8/h10,14-19,21-24,26,28-29,33-34H,2-3,9,11-13,20,25H2,1,4-8H3/b30-26+/t28-,29-,33+,34+/m0/s1
InChIKeyHQNXPWGDQLAWAU-IACOPXDQSA-N
XLogP7.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.87
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4S,5S)-2,4,6-trimethyl-5-[[(3S,4R)-3-methylundec-1-en-4-yl]oxy-diphenylsilyl]oxyhepta-2,6-dienoate?
The IUPAC name of methyl (2E,4S,5S)-2,4,6-trimethyl-5-[[(3S,4R)-3-methylundec-1-en-4-yl]oxy-diphenylsilyl]oxyhepta-2,6-dienoate (CID 51002731) is methyl (2E,4S,5S)-2,4,6-trimethyl-5-[[(3S,4R)-3-methylundec-1-en-4-yl]oxy-diphenylsilyl]oxyhepta-2,6-dienoate.
What is the SMILES notation for methyl (2E,4S,5S)-2,4,6-trimethyl-5-[[(3S,4R)-3-methylundec-1-en-4-yl]oxy-diphenylsilyl]oxyhepta-2,6-dienoate?
The canonical SMILES for methyl (2E,4S,5S)-2,4,6-trimethyl-5-[[(3S,4R)-3-methylundec-1-en-4-yl]oxy-diphenylsilyl]oxyhepta-2,6-dienoate is C=C[C@H](C)[C@@H](CCCCCCC)O[Si](O[C@H](C(=C)C)[C@@H](C)/C=C(\C)C(=O)OC)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2E,4S,5S)-2,4,6-trimethyl-5-[[(3S,4R)-3-methylundec-1-en-4-yl]oxy-diphenylsilyl]oxyhepta-2,6-dienoate?
The InChIKey is HQNXPWGDQLAWAU-IACOPXDQSA-N. The full InChI is InChI=1S/C35H50O4Si/c1-9-11-12-13-20-25-33(28(5)10-2)38-40(31-21-16-14-17-22-31,32-23-18-15-19-24-32)39-34(27(3)4)29(6)26-30(7)35(36)37-8/h10,14-19,21-24,26,28-29,33-34H,2-3,9,11-13,20,25H2,1,4-8H3/b30-26+/t28-,29-,33+,34+/m0/s1.
What are the key properties of methyl (2E,4S,5S)-2,4,6-trimethyl-5-[[(3S,4R)-3-methylundec-1-en-4-yl]oxy-diphenylsilyl]oxyhepta-2,6-dienoate?
methyl (2E,4S,5S)-2,4,6-trimethyl-5-[[(3S,4R)-3-methylundec-1-en-4-yl]oxy-diphenylsilyl]oxyhepta-2,6-dienoate has a molecular weight of 562.87 g/mol, XLogP of 7.53, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4S,5S)-2,4,6-trimethyl-5-[[(3S,4R)-3-methylundec-1-en-4-yl]oxy-diphenylsilyl]oxyhepta-2,6-dienoate is sourced from PubChem (CID 51002731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).