methyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(2R)-2-phenylsulfanylpropanoyl]oxyhex-2-enoate

C32H38O5SSi — CID 14928536

IUPACmethyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(2R)-2-phenylsulfanylpropanoyl]oxyhex-2-enoate
SMILESCOC(=O)/C=C/[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)[C@@H](C)Sc1ccccc1
InChIInChI=1S/C32H38O5SSi/c1-25(38-27-15-9-6-10-16-27)31(34)37-26(21-22-30(33)35-5)23-24-36-39(32(2,3)4,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-22,25-26H,23-24H2,1-5H3/b22-21+/t25-,26+/m1/s1
InChIKeyCOHOLNZLOLEAMO-LANXJXPGSA-N
MW562.80 g/mol
LogP5.77
Rot. Bonds12

About methyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(2R)-2-phenylsulfanylpropanoyl]oxyhex-2-enoate

methyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(2R)-2-phenylsulfanylpropanoyl]oxyhex-2-enoate (PubChem CID 14928536) has the molecular formula C32H38O5SSi and a molecular weight of 562.80 g/mol. Its IUPAC name is methyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(2R)-2-phenylsulfanylpropanoyl]oxyhex-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(2R)-2-phenylsulfanylpropanoyl]oxyhex-2-enoate
PubChem CID14928536
Molecular FormulaC32H38O5SSi
Molecular Weight562.80 g/mol
Exact Mass562.22
IUPAC Namemethyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(2R)-2-phenylsulfanylpropanoyl]oxyhex-2-enoate
SMILESCOC(=O)/C=C/[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)[C@@H](C)Sc1ccccc1
InChIInChI=1S/C32H38O5SSi/c1-25(38-27-15-9-6-10-16-27)31(34)37-26(21-22-30(33)35-5)23-24-36-39(32(2,3)4,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-22,25-26H,23-24H2,1-5H3/b22-21+/t25-,26+/m1/s1
InChIKeyCOHOLNZLOLEAMO-LANXJXPGSA-N
XLogP5.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.80
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(2R)-2-phenylsulfanylpropanoyl]oxyhex-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2E,4Z,6R)-6-[tert-butyl(diphenyl)silyl]oxy-8,8-bis(ethylsulfanyl)octa-2,4-dienoate
CID 134875375
methyl (E,4R)-4-(2-phenylsulfanylpropanoyloxy)hept-2-enoate
CID 10426285
[1-[[2,5-Dimethyl-5-[(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl] prop-2-enoate
CID 23389570
4-Phenylsulfanylbutyl 2-methyl-8-phenylsulfanyloct-2-enoate
CID 57279199
ethyl (2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate
CID 139795159
3-[Dimethyl(triphenylsilyloxy)-lambda4-sulfanyl]propyl 2-methylprop-2-enoate
CID 143324165
[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-phenylsulfanylthiolan-2-yl]methyl acetate
CID 153333208
3-(Triphenyl-lambda4-sulfanyl)propyl 2-methylprop-2-enoate
CID 156156316
Ethyl 2-methyl-3-(triphenyl-lambda4-sulfanyl)prop-2-enoate
CID 174844635
ethyl (E,4R)-2-methyl-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate
CID 10337098
[(E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate
CID 10416185
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylsulfanyl-2H-furan-5-one
CID 10874210

Frequently Asked Questions

What is the IUPAC name of methyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(2R)-2-phenylsulfanylpropanoyl]oxyhex-2-enoate?
The IUPAC name of methyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(2R)-2-phenylsulfanylpropanoyl]oxyhex-2-enoate (CID 14928536) is methyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(2R)-2-phenylsulfanylpropanoyl]oxyhex-2-enoate.
What is the SMILES notation for methyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(2R)-2-phenylsulfanylpropanoyl]oxyhex-2-enoate?
The canonical SMILES for methyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(2R)-2-phenylsulfanylpropanoyl]oxyhex-2-enoate is COC(=O)/C=C/[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)[C@@H](C)Sc1ccccc1.
What is the InChIKey of methyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(2R)-2-phenylsulfanylpropanoyl]oxyhex-2-enoate?
The InChIKey is COHOLNZLOLEAMO-LANXJXPGSA-N. The full InChI is InChI=1S/C32H38O5SSi/c1-25(38-27-15-9-6-10-16-27)31(34)37-26(21-22-30(33)35-5)23-24-36-39(32(2,3)4,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-22,25-26H,23-24H2,1-5H3/b22-21+/t25-,26+/m1/s1.
What are the key properties of methyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(2R)-2-phenylsulfanylpropanoyl]oxyhex-2-enoate?
methyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(2R)-2-phenylsulfanylpropanoyl]oxyhex-2-enoate has a molecular weight of 562.80 g/mol, XLogP of 5.77, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(2R)-2-phenylsulfanylpropanoyl]oxyhex-2-enoate is sourced from PubChem (CID 14928536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).