methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-oxopentyl)cyclopentene-1-carboxylate

C18H32O4Si — CID 99772286

IUPACmethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-oxopentyl)cyclopentene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](CCCC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C18H32O4Si/c1-13(19)9-8-10-14-11-15(17(20)21-5)12-16(14)22-23(6,7)18(2,3)4/h11,14,16H,8-10,12H2,1-7H3/t14-,16-/m0/s1
InChIKeyHYFSHJNJZBAAHX-HOCLYGCPSA-N
MW340.54 g/mol
LogP4.26
Rot. Bonds7

About methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-oxopentyl)cyclopentene-1-carboxylate

methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-oxopentyl)cyclopentene-1-carboxylate (PubChem CID 99772286) has the molecular formula C18H32O4Si and a molecular weight of 340.54 g/mol. Its IUPAC name is methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-oxopentyl)cyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-oxopentyl)cyclopentene-1-carboxylate
PubChem CID99772286
Molecular FormulaC18H32O4Si
Molecular Weight340.54 g/mol
Exact Mass340.21
IUPAC Namemethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-oxopentyl)cyclopentene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](CCCC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C18H32O4Si/c1-13(19)9-8-10-14-11-15(17(20)21-5)12-16(14)22-23(6,7)18(2,3)4/h11,14,16H,8-10,12H2,1-7H3/t14-,16-/m0/s1
InChIKeyHYFSHJNJZBAAHX-HOCLYGCPSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 54.26
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 (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-oxopentyl)cyclopentene-1-carboxylate?
The IUPAC name of methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-oxopentyl)cyclopentene-1-carboxylate (CID 99772286) is methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-oxopentyl)cyclopentene-1-carboxylate.
What is the SMILES notation for methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-oxopentyl)cyclopentene-1-carboxylate?
The canonical SMILES for methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-oxopentyl)cyclopentene-1-carboxylate is COC(=O)C1=C[C@H](CCCC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-oxopentyl)cyclopentene-1-carboxylate?
The InChIKey is HYFSHJNJZBAAHX-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H32O4Si/c1-13(19)9-8-10-14-11-15(17(20)21-5)12-16(14)22-23(6,7)18(2,3)4/h11,14,16H,8-10,12H2,1-7H3/t14-,16-/m0/s1.
What are the key properties of methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-oxopentyl)cyclopentene-1-carboxylate?
methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-oxopentyl)cyclopentene-1-carboxylate has a molecular weight of 340.54 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-oxopentyl)cyclopentene-1-carboxylate is sourced from PubChem (CID 99772286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).