methyl (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-phenylsulfanylhept-6-enoate

C20H32O4SSi — CID 24749220

IUPACmethyl (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-phenylsulfanylhept-6-enoate
SMILESC=C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(CC(=O)OC)Sc1ccccc1
InChIInChI=1S/C20H32O4SSi/c1-8-16(21)19(24-26(6,7)20(2,3)4)17(14-18(22)23-5)25-15-12-10-9-11-13-15/h8-13,16-17,19,21H,1,14H2,2-7H3/t16-,17?,19+/m0/s1
InChIKeyMSDHDCXCURIANC-LVLJQFTKSA-N
MW396.63 g/mol
LogP4.65
Rot. Bonds9

About methyl (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-phenylsulfanylhept-6-enoate

methyl (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-phenylsulfanylhept-6-enoate (PubChem CID 24749220) has the molecular formula C20H32O4SSi and a molecular weight of 396.63 g/mol. Its IUPAC name is methyl (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-phenylsulfanylhept-6-enoate.

Molecular Properties

Compound Namemethyl (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-phenylsulfanylhept-6-enoate
PubChem CID24749220
Molecular FormulaC20H32O4SSi
Molecular Weight396.63 g/mol
Exact Mass396.18
IUPAC Namemethyl (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-phenylsulfanylhept-6-enoate
SMILESC=C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(CC(=O)OC)Sc1ccccc1
InChIInChI=1S/C20H32O4SSi/c1-8-16(21)19(24-26(6,7)20(2,3)4)17(14-18(22)23-5)25-15-12-10-9-11-13-15/h8-13,16-17,19,21H,1,14H2,2-7H3/t16-,17?,19+/m0/s1
InChIKeyMSDHDCXCURIANC-LVLJQFTKSA-N
XLogP4.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.63
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-enoic acid
CID 14443327
methyl (5aR,6S,8S,9R,9aR)-9-hydroxy-8-phenylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepine-6-carboxylate
CID 134877425
5-[Tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-phenylsulfanylhexadecanoic acid
CID 142632024
methyl (2R,4S,5R,6S)-4,5-diacetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate
CID 10963138
TBDMS(-6)Glc2Ac3Ac(b)-SPh
CID 11583639

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-phenylsulfanylhept-6-enoate?
The IUPAC name of methyl (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-phenylsulfanylhept-6-enoate (CID 24749220) is methyl (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-phenylsulfanylhept-6-enoate.
What is the SMILES notation for methyl (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-phenylsulfanylhept-6-enoate?
The canonical SMILES for methyl (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-phenylsulfanylhept-6-enoate is C=C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(CC(=O)OC)Sc1ccccc1.
What is the InChIKey of methyl (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-phenylsulfanylhept-6-enoate?
The InChIKey is MSDHDCXCURIANC-LVLJQFTKSA-N. The full InChI is InChI=1S/C20H32O4SSi/c1-8-16(21)19(24-26(6,7)20(2,3)4)17(14-18(22)23-5)25-15-12-10-9-11-13-15/h8-13,16-17,19,21H,1,14H2,2-7H3/t16-,17?,19+/m0/s1.
What are the key properties of methyl (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-phenylsulfanylhept-6-enoate?
methyl (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-phenylsulfanylhept-6-enoate has a molecular weight of 396.63 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-phenylsulfanylhept-6-enoate is sourced from PubChem (CID 24749220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).