methyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopenten-1-yl]heptanoate

C19H36O4Si — CID 70534974

IUPACmethyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopenten-1-yl]heptanoate
SMILESCOC(=O)CCCCCCC1=C[C@@H](O[Si](C)(C)C(C)(C)C)CC1O
InChIInChI=1S/C19H36O4Si/c1-19(2,3)24(5,6)23-16-13-15(17(20)14-16)11-9-7-8-10-12-18(21)22-4/h13,16-17,20H,7-12,14H2,1-6H3/t16-,17?/m1/s1
InChIKeyJRBUVSXTWHFFJP-TZHYSIJRSA-N
MW356.58 g/mol
LogP4.58
Rot. Bonds9

About methyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopenten-1-yl]heptanoate

methyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopenten-1-yl]heptanoate (PubChem CID 70534974) has the molecular formula C19H36O4Si and a molecular weight of 356.58 g/mol. Its IUPAC name is methyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopenten-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopenten-1-yl]heptanoate
PubChem CID70534974
Molecular FormulaC19H36O4Si
Molecular Weight356.58 g/mol
Exact Mass356.24
IUPAC Namemethyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopenten-1-yl]heptanoate
SMILESCOC(=O)CCCCCCC1=C[C@@H](O[Si](C)(C)C(C)(C)C)CC1O
InChIInChI=1S/C19H36O4Si/c1-19(2,3)24(5,6)23-16-13-15(17(20)14-16)11-9-7-8-10-12-18(21)22-4/h13,16-17,20H,7-12,14H2,1-6H3/t16-,17?/m1/s1
InChIKeyJRBUVSXTWHFFJP-TZHYSIJRSA-N
XLogP4.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.58
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopenten-1-yl]heptanoate?
The IUPAC name of methyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopenten-1-yl]heptanoate (CID 70534974) is methyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopenten-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopenten-1-yl]heptanoate?
The canonical SMILES for methyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopenten-1-yl]heptanoate is COC(=O)CCCCCCC1=C[C@@H](O[Si](C)(C)C(C)(C)C)CC1O.
What is the InChIKey of methyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopenten-1-yl]heptanoate?
The InChIKey is JRBUVSXTWHFFJP-TZHYSIJRSA-N. The full InChI is InChI=1S/C19H36O4Si/c1-19(2,3)24(5,6)23-16-13-15(17(20)14-16)11-9-7-8-10-12-18(21)22-4/h13,16-17,20H,7-12,14H2,1-6H3/t16-,17?/m1/s1.
What are the key properties of methyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopenten-1-yl]heptanoate?
methyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopenten-1-yl]heptanoate has a molecular weight of 356.58 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopenten-1-yl]heptanoate is sourced from PubChem (CID 70534974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).