ethyl (E,5S,7R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-9-methoxy-5-(methoxymethoxy)undec-2-enoate

C22H44O7Si — CID 24812897

IUPACethyl (E,5S,7R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-9-methoxy-5-(methoxymethoxy)undec-2-enoate
SMILESCCOC(=O)/C=C/C[C@@H](C[C@@H](C[C@@H](CCO)OC)O[Si](C)(C)C(C)(C)C)OCOC
InChIInChI=1S/C22H44O7Si/c1-9-27-21(24)12-10-11-19(28-17-25-5)16-20(15-18(26-6)13-14-23)29-30(7,8)22(2,3)4/h10,12,18-20,23H,9,11,13-17H2,1-8H3/b12-10+/t18-,19+,20-/m1/s1
InChIKeyNXCIYZLXLQBUDN-DGKQPJMDSA-N
MW448.67 g/mol
LogP4.05
Rot. Bonds16

About ethyl (E,5S,7R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-9-methoxy-5-(methoxymethoxy)undec-2-enoate

ethyl (E,5S,7R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-9-methoxy-5-(methoxymethoxy)undec-2-enoate (PubChem CID 24812897) has the molecular formula C22H44O7Si and a molecular weight of 448.67 g/mol. Its IUPAC name is ethyl (E,5S,7R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-9-methoxy-5-(methoxymethoxy)undec-2-enoate.

Molecular Properties

Compound Nameethyl (E,5S,7R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-9-methoxy-5-(methoxymethoxy)undec-2-enoate
PubChem CID24812897
Molecular FormulaC22H44O7Si
Molecular Weight448.67 g/mol
Exact Mass448.29
IUPAC Nameethyl (E,5S,7R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-9-methoxy-5-(methoxymethoxy)undec-2-enoate
SMILESCCOC(=O)/C=C/C[C@@H](C[C@@H](C[C@@H](CCO)OC)O[Si](C)(C)C(C)(C)C)OCOC
InChIInChI=1S/C22H44O7Si/c1-9-27-21(24)12-10-11-19(28-17-25-5)16-20(15-18(26-6)13-14-23)29-30(7,8)22(2,3)4/h10,12,18-20,23H,9,11,13-17H2,1-8H3/b12-10+/t18-,19+,20-/m1/s1
InChIKeyNXCIYZLXLQBUDN-DGKQPJMDSA-N
XLogP4.05
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.67
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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,5S,7R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-9-methoxy-5-(methoxymethoxy)undec-2-enoate?
The IUPAC name of ethyl (E,5S,7R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-9-methoxy-5-(methoxymethoxy)undec-2-enoate (CID 24812897) is ethyl (E,5S,7R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-9-methoxy-5-(methoxymethoxy)undec-2-enoate.
What is the SMILES notation for ethyl (E,5S,7R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-9-methoxy-5-(methoxymethoxy)undec-2-enoate?
The canonical SMILES for ethyl (E,5S,7R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-9-methoxy-5-(methoxymethoxy)undec-2-enoate is CCOC(=O)/C=C/C[C@@H](C[C@@H](C[C@@H](CCO)OC)O[Si](C)(C)C(C)(C)C)OCOC.
What is the InChIKey of ethyl (E,5S,7R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-9-methoxy-5-(methoxymethoxy)undec-2-enoate?
The InChIKey is NXCIYZLXLQBUDN-DGKQPJMDSA-N. The full InChI is InChI=1S/C22H44O7Si/c1-9-27-21(24)12-10-11-19(28-17-25-5)16-20(15-18(26-6)13-14-23)29-30(7,8)22(2,3)4/h10,12,18-20,23H,9,11,13-17H2,1-8H3/b12-10+/t18-,19+,20-/m1/s1.
What are the key properties of ethyl (E,5S,7R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-9-methoxy-5-(methoxymethoxy)undec-2-enoate?
ethyl (E,5S,7R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-9-methoxy-5-(methoxymethoxy)undec-2-enoate has a molecular weight of 448.67 g/mol, XLogP of 4.05, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5S,7R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-9-methoxy-5-(methoxymethoxy)undec-2-enoate is sourced from PubChem (CID 24812897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).