methyl 2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclopentene-1-carboxylate

C27H42O3SSi — CID 11123594

IUPACmethyl 2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(/C(=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)Sc2ccccc2)CCC1
InChIInChI=1S/C27H42O3SSi/c1-19(2)25(30-32(8,9)27(4,5)6)20(3)18-24(31-21-14-11-10-12-15-21)22-16-13-17-23(22)26(28)29-7/h10-12,14-15,18-20,25H,13,16-17H2,1-9H3/b24-18-/t20-,25+/m0/s1
InChIKeyJPNOJBYFSYDRBT-FAZUUGCBSA-N
MW474.78 g/mol
LogP8.00
Rot. Bonds9

About methyl 2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclopentene-1-carboxylate

methyl 2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclopentene-1-carboxylate (PubChem CID 11123594) has the molecular formula C27H42O3SSi and a molecular weight of 474.78 g/mol. Its IUPAC name is methyl 2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclopentene-1-carboxylate
PubChem CID11123594
Molecular FormulaC27H42O3SSi
Molecular Weight474.78 g/mol
Exact Mass474.26
IUPAC Namemethyl 2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(/C(=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)Sc2ccccc2)CCC1
InChIInChI=1S/C27H42O3SSi/c1-19(2)25(30-32(8,9)27(4,5)6)20(3)18-24(31-21-14-11-10-12-15-21)22-16-13-17-23(22)26(28)29-7/h10-12,14-15,18-20,25H,13,16-17H2,1-9H3/b24-18-/t20-,25+/m0/s1
InChIKeyJPNOJBYFSYDRBT-FAZUUGCBSA-N
XLogP8.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.78
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclopentene-1-carboxylate?
The IUPAC name of methyl 2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclopentene-1-carboxylate (CID 11123594) is methyl 2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclopentene-1-carboxylate.
What is the SMILES notation for methyl 2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclopentene-1-carboxylate?
The canonical SMILES for methyl 2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclopentene-1-carboxylate is COC(=O)C1=C(/C(=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)Sc2ccccc2)CCC1.
What is the InChIKey of methyl 2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclopentene-1-carboxylate?
The InChIKey is JPNOJBYFSYDRBT-FAZUUGCBSA-N. The full InChI is InChI=1S/C27H42O3SSi/c1-19(2)25(30-32(8,9)27(4,5)6)20(3)18-24(31-21-14-11-10-12-15-21)22-16-13-17-23(22)26(28)29-7/h10-12,14-15,18-20,25H,13,16-17H2,1-9H3/b24-18-/t20-,25+/m0/s1.
What are the key properties of methyl 2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclopentene-1-carboxylate?
methyl 2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclopentene-1-carboxylate has a molecular weight of 474.78 g/mol, XLogP of 8.00, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclopentene-1-carboxylate is sourced from PubChem (CID 11123594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).