methyl 7-[(1R,2R,3R,5S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]heptanoate

C23H44O4Si — CID 11080146

IUPACmethyl 7-[(1R,2R,3R,5S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]heptanoate
SMILESC=CCC[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O4Si/c1-8-9-14-19-18(15-12-10-11-13-16-22(25)26-5)20(24)17-21(19)27-28(6,7)23(2,3)4/h8,18-21,24H,1,9-17H2,2-7H3/t18-,19-,20+,21-/m1/s1
InChIKeyPUOXYRFAFBCGAW-MXEMCNAFSA-N
MW412.69 g/mol
LogP5.85
Rot. Bonds12

About methyl 7-[(1R,2R,3R,5S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]heptanoate

methyl 7-[(1R,2R,3R,5S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]heptanoate (PubChem CID 11080146) has the molecular formula C23H44O4Si and a molecular weight of 412.69 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]heptanoate
PubChem CID11080146
Molecular FormulaC23H44O4Si
Molecular Weight412.69 g/mol
Exact Mass412.30
IUPAC Namemethyl 7-[(1R,2R,3R,5S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]heptanoate
SMILESC=CCC[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O4Si/c1-8-9-14-19-18(15-12-10-11-13-16-22(25)26-5)20(24)17-21(19)27-28(6,7)23(2,3)4/h8,18-21,24H,1,9-17H2,2-7H3/t18-,19-,20+,21-/m1/s1
InChIKeyPUOXYRFAFBCGAW-MXEMCNAFSA-N
XLogP5.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.69
LogP ≤ 55.85
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-[(1R,2R,3R,5S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]heptanoate (CID 11080146) is methyl 7-[(1R,2R,3R,5S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]heptanoate is C=CCC[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]heptanoate?
The InChIKey is PUOXYRFAFBCGAW-MXEMCNAFSA-N. The full InChI is InChI=1S/C23H44O4Si/c1-8-9-14-19-18(15-12-10-11-13-16-22(25)26-5)20(24)17-21(19)27-28(6,7)23(2,3)4/h8,18-21,24H,1,9-17H2,2-7H3/t18-,19-,20+,21-/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R,5S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]heptanoate has a molecular weight of 412.69 g/mol, XLogP of 5.85, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]heptanoate is sourced from PubChem (CID 11080146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).