methyl (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienoate

C38H48O4SSi — CID 10875908

IUPACmethyl (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienoate
SMILESCOC(=O)/C(C)=C/C=C/[C@@H](C)[C@H]1C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](Sc2ccccc2)O1
InChIInChI=1S/C38H48O4SSi/c1-29(17-16-18-30(2)37(39)40-6)35-27-31(28-36(42-35)43-32-19-10-7-11-20-32)25-26-41-44(38(3,4)5,33-21-12-8-13-22-33)34-23-14-9-15-24-34/h7-24,29,31,35-36H,25-28H2,1-6H3/b17-16+,30-18+/t29-,31-,35-,36+/m1/s1
InChIKeyIZEFGVGRDSQEFI-IZCAKZQRSA-N
MW628.95 g/mol
LogP8.18
Rot. Bonds12

About methyl (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienoate

methyl (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienoate (PubChem CID 10875908) has the molecular formula C38H48O4SSi and a molecular weight of 628.95 g/mol. Its IUPAC name is methyl (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienoate
PubChem CID10875908
Molecular FormulaC38H48O4SSi
Molecular Weight628.95 g/mol
Exact Mass628.30
IUPAC Namemethyl (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienoate
SMILESCOC(=O)/C(C)=C/C=C/[C@@H](C)[C@H]1C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](Sc2ccccc2)O1
InChIInChI=1S/C38H48O4SSi/c1-29(17-16-18-30(2)37(39)40-6)35-27-31(28-36(42-35)43-32-19-10-7-11-20-32)25-26-41-44(38(3,4)5,33-21-12-8-13-22-33)34-23-14-9-15-24-34/h7-24,29,31,35-36H,25-28H2,1-6H3/b17-16+,30-18+/t29-,31-,35-,36+/m1/s1
InChIKeyIZEFGVGRDSQEFI-IZCAKZQRSA-N
XLogP8.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.95
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienoate with MolForge

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Related Compounds

Bn(-2)[Bn(-3)][TBDPS(-6)]Glc4Ac(a)-SPh
CID 134878594
[2-[[Tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate
CID 135078323
Bn(-2)[TBDPS(-3)][Bn(-4)]Man6Ac(a)-SPh
CID 10818737
Bn(-2)[TBDPS(-3)][Bn(-4)]Man6Ac(b)-SPh
CID 10723657
[(3S,4E)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)oxan-3-yl] acetate
CID 10865060
ethyl (E,5S,7R,8S)-9-(benzenesulfonyl)-8-methyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)non-2-enoate
CID 11050122
(2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dien-1-ol
CID 11114673
(2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienal
CID 11135752
Bz(-2)[TBDMS(-3)][Bz(-6)]Gal4Ac(b)-SPh
CID 11664564
methyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(2R)-2-phenylsulfanylpropanoyl]oxyhex-2-enoate
CID 14928536
methyl (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-enoate
CID 15953223
[(2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 73293533

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienoate?
The IUPAC name of methyl (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienoate (CID 10875908) is methyl (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienoate is COC(=O)/C(C)=C/C=C/[C@@H](C)[C@H]1C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](Sc2ccccc2)O1.
What is the InChIKey of methyl (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienoate?
The InChIKey is IZEFGVGRDSQEFI-IZCAKZQRSA-N. The full InChI is InChI=1S/C38H48O4SSi/c1-29(17-16-18-30(2)37(39)40-6)35-27-31(28-36(42-35)43-32-19-10-7-11-20-32)25-26-41-44(38(3,4)5,33-21-12-8-13-22-33)34-23-14-9-15-24-34/h7-24,29,31,35-36H,25-28H2,1-6H3/b17-16+,30-18+/t29-,31-,35-,36+/m1/s1.
What are the key properties of methyl (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienoate?
methyl (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienoate has a molecular weight of 628.95 g/mol, XLogP of 8.18, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienoate is sourced from PubChem (CID 10875908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).