tert-butyl-[(3R,4S,7E,11Z)-4-ethynyl-13-[(4-methoxyphenyl)methoxy]-3,4,7,11-tetramethyltrideca-7,11-dienoxy]-dimethylsilane

C33H54O3Si — CID 66552630

IUPACtert-butyl-[(3R,4S,7E,11Z)-4-ethynyl-13-[(4-methoxyphenyl)methoxy]-3,4,7,11-tetramethyltrideca-7,11-dienoxy]-dimethylsilane
SMILESC#C[C@@](C)(CC/C(C)=C/CC/C(C)=C\COCc1ccc(OC)cc1)[C@H](C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H54O3Si/c1-12-33(8,29(4)22-25-36-37(10,11)32(5,6)7)23-20-27(2)14-13-15-28(3)21-24-35-26-30-16-18-31(34-9)19-17-30/h1,14,16-19,21,29H,13,15,20,22-26H2,2-11H3/b27-14+,28-21-/t29-,33+/m1/s1
InChIKeyWCGYTTLYRHLXPB-QUNUPKBJSA-N
MW526.88 g/mol
LogP9.35
Rot. Bonds16

About tert-butyl-[(3R,4S,7E,11Z)-4-ethynyl-13-[(4-methoxyphenyl)methoxy]-3,4,7,11-tetramethyltrideca-7,11-dienoxy]-dimethylsilane

tert-butyl-[(3R,4S,7E,11Z)-4-ethynyl-13-[(4-methoxyphenyl)methoxy]-3,4,7,11-tetramethyltrideca-7,11-dienoxy]-dimethylsilane (PubChem CID 66552630) has the molecular formula C33H54O3Si and a molecular weight of 526.88 g/mol. Its IUPAC name is tert-butyl-[(3R,4S,7E,11Z)-4-ethynyl-13-[(4-methoxyphenyl)methoxy]-3,4,7,11-tetramethyltrideca-7,11-dienoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(3R,4S,7E,11Z)-4-ethynyl-13-[(4-methoxyphenyl)methoxy]-3,4,7,11-tetramethyltrideca-7,11-dienoxy]-dimethylsilane
PubChem CID66552630
Molecular FormulaC33H54O3Si
Molecular Weight526.88 g/mol
Exact Mass526.38
IUPAC Nametert-butyl-[(3R,4S,7E,11Z)-4-ethynyl-13-[(4-methoxyphenyl)methoxy]-3,4,7,11-tetramethyltrideca-7,11-dienoxy]-dimethylsilane
SMILESC#C[C@@](C)(CC/C(C)=C/CC/C(C)=C\COCc1ccc(OC)cc1)[C@H](C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H54O3Si/c1-12-33(8,29(4)22-25-36-37(10,11)32(5,6)7)23-20-27(2)14-13-15-28(3)21-24-35-26-30-16-18-31(34-9)19-17-30/h1,14,16-19,21,29H,13,15,20,22-26H2,2-11H3/b27-14+,28-21-/t29-,33+/m1/s1
InChIKeyWCGYTTLYRHLXPB-QUNUPKBJSA-N
XLogP9.35
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.88
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl-[(3R,4S,7E,11Z)-4-ethynyl-13-[(4-methoxyphenyl)methoxy]-3,4,7,11-tetramethyltrideca-7,11-dienoxy]-dimethylsilane with MolForge

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Related Compounds

methyl (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]-6-methyloct-6-enoate
CID 16732375
(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpent-3-en-2-ol
CID 25257485
(2Z,6E,10S,11R)-13-[tert-butyl(dimethyl)silyl]oxy-10-(2-iodoethynyl)-3,7,10,11-tetramethyltrideca-2,6-dienal
CID 66552631
tert-butyl-[(3S,4S,5E)-7-[(4-methoxyphenyl)methoxy]-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane
CID 66938059
(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,5-dimethylhex-4-en-3-ol
CID 134841574
[(E,3R)-7-bromo-1-[(4-methoxyphenyl)methoxy]-5-methylhept-5-en-3-yl]oxy-tert-butyl-dimethylsilane
CID 59051507
tert-butyl-[(3S)-5-[(4-methoxyphenyl)methoxy]pent-1-yn-3-yl]oxy-dimethylsilane
CID 59913497
(1Z,3S,6E)-1-iodo-8-[(4-methoxyphenyl)methoxy]-2,6-dimethylocta-1,6-dien-3-ol
CID 102467318
(2E,4R,5R,6S,8S,9E)-11-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethylundeca-2,9-dien-6-ol
CID 102461439
(3R,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]hexan-2-one
CID 25191553
(E,2S,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylhept-4-en-3-ol
CID 14526006
7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hept-2-yn-4-one
CID 23242869

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R,4S,7E,11Z)-4-ethynyl-13-[(4-methoxyphenyl)methoxy]-3,4,7,11-tetramethyltrideca-7,11-dienoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(3R,4S,7E,11Z)-4-ethynyl-13-[(4-methoxyphenyl)methoxy]-3,4,7,11-tetramethyltrideca-7,11-dienoxy]-dimethylsilane (CID 66552630) is tert-butyl-[(3R,4S,7E,11Z)-4-ethynyl-13-[(4-methoxyphenyl)methoxy]-3,4,7,11-tetramethyltrideca-7,11-dienoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(3R,4S,7E,11Z)-4-ethynyl-13-[(4-methoxyphenyl)methoxy]-3,4,7,11-tetramethyltrideca-7,11-dienoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(3R,4S,7E,11Z)-4-ethynyl-13-[(4-methoxyphenyl)methoxy]-3,4,7,11-tetramethyltrideca-7,11-dienoxy]-dimethylsilane is C#C[C@@](C)(CC/C(C)=C/CC/C(C)=C\COCc1ccc(OC)cc1)[C@H](C)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(3R,4S,7E,11Z)-4-ethynyl-13-[(4-methoxyphenyl)methoxy]-3,4,7,11-tetramethyltrideca-7,11-dienoxy]-dimethylsilane?
The InChIKey is WCGYTTLYRHLXPB-QUNUPKBJSA-N. The full InChI is InChI=1S/C33H54O3Si/c1-12-33(8,29(4)22-25-36-37(10,11)32(5,6)7)23-20-27(2)14-13-15-28(3)21-24-35-26-30-16-18-31(34-9)19-17-30/h1,14,16-19,21,29H,13,15,20,22-26H2,2-11H3/b27-14+,28-21-/t29-,33+/m1/s1.
What are the key properties of tert-butyl-[(3R,4S,7E,11Z)-4-ethynyl-13-[(4-methoxyphenyl)methoxy]-3,4,7,11-tetramethyltrideca-7,11-dienoxy]-dimethylsilane?
tert-butyl-[(3R,4S,7E,11Z)-4-ethynyl-13-[(4-methoxyphenyl)methoxy]-3,4,7,11-tetramethyltrideca-7,11-dienoxy]-dimethylsilane has a molecular weight of 526.88 g/mol, XLogP of 9.35, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R,4S,7E,11Z)-4-ethynyl-13-[(4-methoxyphenyl)methoxy]-3,4,7,11-tetramethyltrideca-7,11-dienoxy]-dimethylsilane is sourced from PubChem (CID 66552630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).