methyl (E,3S,4S,7S,9R)-4,7-dihydroxy-3-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)dec-5-enoate

C24H40O7Si — CID 46854671

IUPACmethyl (E,3S,4S,7S,9R)-4,7-dihydroxy-3-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)dec-5-enoate
SMILESCOC(=O)C[C@H](OCc1ccccc1)[C@@H](O)/C=C/[C@@H](O)C[C@@H](C)OCOCC[Si](C)(C)C
InChIInChI=1S/C24H40O7Si/c1-19(31-18-29-13-14-32(3,4)5)15-21(25)11-12-22(26)23(16-24(27)28-2)30-17-20-9-7-6-8-10-20/h6-12,19,21-23,25-26H,13-18H2,1-5H3/b12-11+/t19-,21-,22+,23+/m1/s1
InChIKeyDIBNSYKLXNEGTI-ZPCXFZQESA-N
MW468.66 g/mol
LogP3.52
Rot. Bonds16

About methyl (E,3S,4S,7S,9R)-4,7-dihydroxy-3-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)dec-5-enoate

methyl (E,3S,4S,7S,9R)-4,7-dihydroxy-3-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)dec-5-enoate (PubChem CID 46854671) has the molecular formula C24H40O7Si and a molecular weight of 468.66 g/mol. Its IUPAC name is methyl (E,3S,4S,7S,9R)-4,7-dihydroxy-3-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)dec-5-enoate.

Molecular Properties

Compound Namemethyl (E,3S,4S,7S,9R)-4,7-dihydroxy-3-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)dec-5-enoate
PubChem CID46854671
Molecular FormulaC24H40O7Si
Molecular Weight468.66 g/mol
Exact Mass468.25
IUPAC Namemethyl (E,3S,4S,7S,9R)-4,7-dihydroxy-3-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)dec-5-enoate
SMILESCOC(=O)C[C@H](OCc1ccccc1)[C@@H](O)/C=C/[C@@H](O)C[C@@H](C)OCOCC[Si](C)(C)C
InChIInChI=1S/C24H40O7Si/c1-19(31-18-29-13-14-32(3,4)5)15-21(25)11-12-22(26)23(16-24(27)28-2)30-17-20-9-7-6-8-10-20/h6-12,19,21-23,25-26H,13-18H2,1-5H3/b12-11+/t19-,21-,22+,23+/m1/s1
InChIKeyDIBNSYKLXNEGTI-ZPCXFZQESA-N
XLogP3.52
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.66
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (E,3S,4S,7S,9R)-4,7-dihydroxy-3-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)dec-5-enoate?
The IUPAC name of methyl (E,3S,4S,7S,9R)-4,7-dihydroxy-3-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)dec-5-enoate (CID 46854671) is methyl (E,3S,4S,7S,9R)-4,7-dihydroxy-3-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)dec-5-enoate.
What is the SMILES notation for methyl (E,3S,4S,7S,9R)-4,7-dihydroxy-3-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)dec-5-enoate?
The canonical SMILES for methyl (E,3S,4S,7S,9R)-4,7-dihydroxy-3-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)dec-5-enoate is COC(=O)C[C@H](OCc1ccccc1)[C@@H](O)/C=C/[C@@H](O)C[C@@H](C)OCOCC[Si](C)(C)C.
What is the InChIKey of methyl (E,3S,4S,7S,9R)-4,7-dihydroxy-3-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)dec-5-enoate?
The InChIKey is DIBNSYKLXNEGTI-ZPCXFZQESA-N. The full InChI is InChI=1S/C24H40O7Si/c1-19(31-18-29-13-14-32(3,4)5)15-21(25)11-12-22(26)23(16-24(27)28-2)30-17-20-9-7-6-8-10-20/h6-12,19,21-23,25-26H,13-18H2,1-5H3/b12-11+/t19-,21-,22+,23+/m1/s1.
What are the key properties of methyl (E,3S,4S,7S,9R)-4,7-dihydroxy-3-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)dec-5-enoate?
methyl (E,3S,4S,7S,9R)-4,7-dihydroxy-3-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)dec-5-enoate has a molecular weight of 468.66 g/mol, XLogP of 3.52, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,3S,4S,7S,9R)-4,7-dihydroxy-3-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)dec-5-enoate is sourced from PubChem (CID 46854671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).