(3S,7R)-3-ethenyl-2-phenylmethoxy-7-(2-trimethylsilylethoxymethoxy)oct-5-enoate

C23H35O5Si- — CID 57372725

IUPAC(3S,7R)-3-ethenyl-2-phenylmethoxy-7-(2-trimethylsilylethoxymethoxy)oct-5-enoate
SMILESC=C[C@H](CC=C[C@@H](C)OCOCC[Si](C)(C)C)C(OCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C23H36O5Si/c1-6-21(22(23(24)25)27-17-20-12-8-7-9-13-20)14-10-11-19(2)28-18-26-15-16-29(3,4)5/h6-13,19,21-22H,1,14-18H2,2-5H3,(H,24,25)/p-1/t19-,21-,22?/m1/s1
InChIKeyJUQMZQBIKCQHHZ-ZJBPFHOOSA-M
MW419.61 g/mol
LogP3.79
Rot. Bonds15

About (3S,7R)-3-ethenyl-2-phenylmethoxy-7-(2-trimethylsilylethoxymethoxy)oct-5-enoate

(3S,7R)-3-ethenyl-2-phenylmethoxy-7-(2-trimethylsilylethoxymethoxy)oct-5-enoate (PubChem CID 57372725) has the molecular formula C23H35O5Si- and a molecular weight of 419.61 g/mol. Its IUPAC name is (3S,7R)-3-ethenyl-2-phenylmethoxy-7-(2-trimethylsilylethoxymethoxy)oct-5-enoate.

Molecular Properties

Compound Name(3S,7R)-3-ethenyl-2-phenylmethoxy-7-(2-trimethylsilylethoxymethoxy)oct-5-enoate
PubChem CID57372725
Molecular FormulaC23H35O5Si-
Molecular Weight419.61 g/mol
Exact Mass419.23
IUPAC Name(3S,7R)-3-ethenyl-2-phenylmethoxy-7-(2-trimethylsilylethoxymethoxy)oct-5-enoate
SMILESC=C[C@H](CC=C[C@@H](C)OCOCC[Si](C)(C)C)C(OCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C23H36O5Si/c1-6-21(22(23(24)25)27-17-20-12-8-7-9-13-20)14-10-11-19(2)28-18-26-15-16-29(3,4)5/h6-13,19,21-22H,1,14-18H2,2-5H3,(H,24,25)/p-1/t19-,21-,22?/m1/s1
InChIKeyJUQMZQBIKCQHHZ-ZJBPFHOOSA-M
XLogP3.79
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

[(3R,5Z,7R)-7-(2-trimethylsilylethoxymethoxy)octa-1,5-dien-3-yl] 2-phenylmethoxyacetate
CID 100931159
trimethyl-[2-(phenylmethoxymethoxy)ethyl]silane
CID 15148810
methyl (2S,9R)-2-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)decanoate
CID 11732882
(2S,3R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxymethoxy)butanoic acid
CID 102463299
(E,4R)-4-phenylmethoxypent-2-en-1-ol
CID 121008180
[(1S,4R)-3-methylidene-1-phenyl-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate
CID 10696666
trimethyl-[2-[[(E,2S)-5-trichlorostannylpent-3-en-2-yl]oxymethoxy]ethyl]silane
CID 10527061
(2R)-2-(2-trimethylsilylethoxymethoxy)propanoic acid
CID 10775311
(Z,4R,8S)-8-phenylmethoxynon-6-en-4-ol
CID 14764351
(Z,1R,5S)-1-(furan-2-yl)-5-phenylmethoxyhex-3-en-1-ol
CID 14764349
(2S,3S)-3-hydroxy-2-[(1R)-1-(phenylmethoxymethoxy)ethyl]hex-5-enoic acid
CID 11822508
tert-butyl-diphenyl-[(1R,3E,6Z,8R)-1-(3-phenyloxiran-2-yl)-8-(2-trimethylsilylethoxymethoxy)nona-3,6-dienoxy]silane
CID 66560084

Frequently Asked Questions

What is the IUPAC name of (3S,7R)-3-ethenyl-2-phenylmethoxy-7-(2-trimethylsilylethoxymethoxy)oct-5-enoate?
The IUPAC name of (3S,7R)-3-ethenyl-2-phenylmethoxy-7-(2-trimethylsilylethoxymethoxy)oct-5-enoate (CID 57372725) is (3S,7R)-3-ethenyl-2-phenylmethoxy-7-(2-trimethylsilylethoxymethoxy)oct-5-enoate.
What is the SMILES notation for (3S,7R)-3-ethenyl-2-phenylmethoxy-7-(2-trimethylsilylethoxymethoxy)oct-5-enoate?
The canonical SMILES for (3S,7R)-3-ethenyl-2-phenylmethoxy-7-(2-trimethylsilylethoxymethoxy)oct-5-enoate is C=C[C@H](CC=C[C@@H](C)OCOCC[Si](C)(C)C)C(OCc1ccccc1)C(=O)[O-].
What is the InChIKey of (3S,7R)-3-ethenyl-2-phenylmethoxy-7-(2-trimethylsilylethoxymethoxy)oct-5-enoate?
The InChIKey is JUQMZQBIKCQHHZ-ZJBPFHOOSA-M. The full InChI is InChI=1S/C23H36O5Si/c1-6-21(22(23(24)25)27-17-20-12-8-7-9-13-20)14-10-11-19(2)28-18-26-15-16-29(3,4)5/h6-13,19,21-22H,1,14-18H2,2-5H3,(H,24,25)/p-1/t19-,21-,22?/m1/s1.
What are the key properties of (3S,7R)-3-ethenyl-2-phenylmethoxy-7-(2-trimethylsilylethoxymethoxy)oct-5-enoate?
(3S,7R)-3-ethenyl-2-phenylmethoxy-7-(2-trimethylsilylethoxymethoxy)oct-5-enoate has a molecular weight of 419.61 g/mol, XLogP of 3.79, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-3-ethenyl-2-phenylmethoxy-7-(2-trimethylsilylethoxymethoxy)oct-5-enoate is sourced from PubChem (CID 57372725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).