ethyl (E,6R,10R)-12-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-9-phenylmethoxydodec-2-enoate

C30H52O4Si — CID 23727932

IUPACethyl (E,6R,10R)-12-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-9-phenylmethoxydodec-2-enoate
SMILESCCOC(=O)/C(C)=C/CC[C@@H](C)CCC(OCc1ccccc1)[C@H](C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H52O4Si/c1-10-32-29(31)26(4)16-14-15-24(2)19-20-28(33-23-27-17-12-11-13-18-27)25(3)21-22-34-35(8,9)30(5,6)7/h11-13,16-18,24-25,28H,10,14-15,19-23H2,1-9H3/b26-16+/t24-,25-,28?/m1/s1
InChIKeySQZFTVCYWZRHNI-MDIDCCRNSA-N
MW504.83 g/mol
LogP8.33
Rot. Bonds16

About ethyl (E,6R,10R)-12-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-9-phenylmethoxydodec-2-enoate

ethyl (E,6R,10R)-12-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-9-phenylmethoxydodec-2-enoate (PubChem CID 23727932) has the molecular formula C30H52O4Si and a molecular weight of 504.83 g/mol. Its IUPAC name is ethyl (E,6R,10R)-12-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-9-phenylmethoxydodec-2-enoate.

Molecular Properties

Compound Nameethyl (E,6R,10R)-12-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-9-phenylmethoxydodec-2-enoate
PubChem CID23727932
Molecular FormulaC30H52O4Si
Molecular Weight504.83 g/mol
Exact Mass504.36
IUPAC Nameethyl (E,6R,10R)-12-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-9-phenylmethoxydodec-2-enoate
SMILESCCOC(=O)/C(C)=C/CC[C@@H](C)CCC(OCc1ccccc1)[C@H](C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H52O4Si/c1-10-32-29(31)26(4)16-14-15-24(2)19-20-28(33-23-27-17-12-11-13-18-27)25(3)21-22-34-35(8,9)30(5,6)7/h11-13,16-18,24-25,28H,10,14-15,19-23H2,1-9H3/b26-16+/t24-,25-,28?/m1/s1
InChIKeySQZFTVCYWZRHNI-MDIDCCRNSA-N
XLogP8.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.83
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,6R,10R)-12-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-9-phenylmethoxydodec-2-enoate?
The IUPAC name of ethyl (E,6R,10R)-12-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-9-phenylmethoxydodec-2-enoate (CID 23727932) is ethyl (E,6R,10R)-12-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-9-phenylmethoxydodec-2-enoate.
What is the SMILES notation for ethyl (E,6R,10R)-12-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-9-phenylmethoxydodec-2-enoate?
The canonical SMILES for ethyl (E,6R,10R)-12-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-9-phenylmethoxydodec-2-enoate is CCOC(=O)/C(C)=C/CC[C@@H](C)CCC(OCc1ccccc1)[C@H](C)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E,6R,10R)-12-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-9-phenylmethoxydodec-2-enoate?
The InChIKey is SQZFTVCYWZRHNI-MDIDCCRNSA-N. The full InChI is InChI=1S/C30H52O4Si/c1-10-32-29(31)26(4)16-14-15-24(2)19-20-28(33-23-27-17-12-11-13-18-27)25(3)21-22-34-35(8,9)30(5,6)7/h11-13,16-18,24-25,28H,10,14-15,19-23H2,1-9H3/b26-16+/t24-,25-,28?/m1/s1.
What are the key properties of ethyl (E,6R,10R)-12-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-9-phenylmethoxydodec-2-enoate?
ethyl (E,6R,10R)-12-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-9-phenylmethoxydodec-2-enoate has a molecular weight of 504.83 g/mol, XLogP of 8.33, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,6R,10R)-12-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-9-phenylmethoxydodec-2-enoate is sourced from PubChem (CID 23727932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).