methyl (Z,3S,4R,5S,9R)-4-hydroxy-3-phenylmethoxy-5-trimethylsilyl-9-(2-trimethylsilylethoxymethoxy)dec-6-enoate

C27H48O6Si2 — CID 46854670

IUPACmethyl (Z,3S,4R,5S,9R)-4-hydroxy-3-phenylmethoxy-5-trimethylsilyl-9-(2-trimethylsilylethoxymethoxy)dec-6-enoate
SMILESCOC(=O)C[C@H](OCc1ccccc1)[C@@H](O)[C@H](/C=C\C[C@@H](C)OCOCC[Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/C27H48O6Si2/c1-22(33-21-31-17-18-34(3,4)5)13-12-16-25(35(6,7)8)27(29)24(19-26(28)30-2)32-20-23-14-10-9-11-15-23/h9-12,14-16,22,24-25,27,29H,13,17-21H2,1-8H3/b16-12-/t22-,24+,25+,27-/m1/s1
InChIKeyVFJDQTUUMSMYJU-AGAUVLTRSA-N
MW524.85 g/mol
LogP5.87
Rot. Bonds17

About methyl (Z,3S,4R,5S,9R)-4-hydroxy-3-phenylmethoxy-5-trimethylsilyl-9-(2-trimethylsilylethoxymethoxy)dec-6-enoate

methyl (Z,3S,4R,5S,9R)-4-hydroxy-3-phenylmethoxy-5-trimethylsilyl-9-(2-trimethylsilylethoxymethoxy)dec-6-enoate (PubChem CID 46854670) has the molecular formula C27H48O6Si2 and a molecular weight of 524.85 g/mol. Its IUPAC name is methyl (Z,3S,4R,5S,9R)-4-hydroxy-3-phenylmethoxy-5-trimethylsilyl-9-(2-trimethylsilylethoxymethoxy)dec-6-enoate.

Molecular Properties

Compound Namemethyl (Z,3S,4R,5S,9R)-4-hydroxy-3-phenylmethoxy-5-trimethylsilyl-9-(2-trimethylsilylethoxymethoxy)dec-6-enoate
PubChem CID46854670
Molecular FormulaC27H48O6Si2
Molecular Weight524.85 g/mol
Exact Mass524.30
IUPAC Namemethyl (Z,3S,4R,5S,9R)-4-hydroxy-3-phenylmethoxy-5-trimethylsilyl-9-(2-trimethylsilylethoxymethoxy)dec-6-enoate
SMILESCOC(=O)C[C@H](OCc1ccccc1)[C@@H](O)[C@H](/C=C\C[C@@H](C)OCOCC[Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/C27H48O6Si2/c1-22(33-21-31-17-18-34(3,4)5)13-12-16-25(35(6,7)8)27(29)24(19-26(28)30-2)32-20-23-14-10-9-11-15-23/h9-12,14-16,22,24-25,27,29H,13,17-21H2,1-8H3/b16-12-/t22-,24+,25+,27-/m1/s1
InChIKeyVFJDQTUUMSMYJU-AGAUVLTRSA-N
XLogP5.87
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.85
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z,3S,4R,5S,9R)-4-hydroxy-3-phenylmethoxy-5-trimethylsilyl-9-(2-trimethylsilylethoxymethoxy)dec-6-enoate?
The IUPAC name of methyl (Z,3S,4R,5S,9R)-4-hydroxy-3-phenylmethoxy-5-trimethylsilyl-9-(2-trimethylsilylethoxymethoxy)dec-6-enoate (CID 46854670) is methyl (Z,3S,4R,5S,9R)-4-hydroxy-3-phenylmethoxy-5-trimethylsilyl-9-(2-trimethylsilylethoxymethoxy)dec-6-enoate.
What is the SMILES notation for methyl (Z,3S,4R,5S,9R)-4-hydroxy-3-phenylmethoxy-5-trimethylsilyl-9-(2-trimethylsilylethoxymethoxy)dec-6-enoate?
The canonical SMILES for methyl (Z,3S,4R,5S,9R)-4-hydroxy-3-phenylmethoxy-5-trimethylsilyl-9-(2-trimethylsilylethoxymethoxy)dec-6-enoate is COC(=O)C[C@H](OCc1ccccc1)[C@@H](O)[C@H](/C=C\C[C@@H](C)OCOCC[Si](C)(C)C)[Si](C)(C)C.
What is the InChIKey of methyl (Z,3S,4R,5S,9R)-4-hydroxy-3-phenylmethoxy-5-trimethylsilyl-9-(2-trimethylsilylethoxymethoxy)dec-6-enoate?
The InChIKey is VFJDQTUUMSMYJU-AGAUVLTRSA-N. The full InChI is InChI=1S/C27H48O6Si2/c1-22(33-21-31-17-18-34(3,4)5)13-12-16-25(35(6,7)8)27(29)24(19-26(28)30-2)32-20-23-14-10-9-11-15-23/h9-12,14-16,22,24-25,27,29H,13,17-21H2,1-8H3/b16-12-/t22-,24+,25+,27-/m1/s1.
What are the key properties of methyl (Z,3S,4R,5S,9R)-4-hydroxy-3-phenylmethoxy-5-trimethylsilyl-9-(2-trimethylsilylethoxymethoxy)dec-6-enoate?
methyl (Z,3S,4R,5S,9R)-4-hydroxy-3-phenylmethoxy-5-trimethylsilyl-9-(2-trimethylsilylethoxymethoxy)dec-6-enoate has a molecular weight of 524.85 g/mol, XLogP of 5.87, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,3S,4R,5S,9R)-4-hydroxy-3-phenylmethoxy-5-trimethylsilyl-9-(2-trimethylsilylethoxymethoxy)dec-6-enoate is sourced from PubChem (CID 46854670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).