2-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid

C22H42O4Si — CID 18636594

IUPAC2-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
SMILESCCCCCC(C)(CCC1=CC[C@H](O)[C@@H]1CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O4Si/c1-8-9-10-14-22(5,26-27(6,7)21(2,3)4)15-13-17-11-12-19(23)18(17)16-20(24)25/h11,18-19,23H,8-10,12-16H2,1-7H3,(H,24,25)/t18-,19+,22?/m1/s1
InChIKeyGMBYCXUBLQUOLU-DKPCLATOSA-N
MW398.66 g/mol
LogP5.91
Rot. Bonds11

About 2-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid

2-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid (PubChem CID 18636594) has the molecular formula C22H42O4Si and a molecular weight of 398.66 g/mol. Its IUPAC name is 2-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
PubChem CID18636594
Molecular FormulaC22H42O4Si
Molecular Weight398.66 g/mol
Exact Mass398.29
IUPAC Name2-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
SMILESCCCCCC(C)(CCC1=CC[C@H](O)[C@@H]1CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O4Si/c1-8-9-10-14-22(5,26-27(6,7)21(2,3)4)15-13-17-11-12-19(23)18(17)16-20(24)25/h11,18-19,23H,8-10,12-16H2,1-7H3,(H,24,25)/t18-,19+,22?/m1/s1
InChIKeyGMBYCXUBLQUOLU-DKPCLATOSA-N
XLogP5.91
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.66
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid (CID 18636594) is 2-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid is CCCCCC(C)(CCC1=CC[C@H](O)[C@@H]1CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The InChIKey is GMBYCXUBLQUOLU-DKPCLATOSA-N. The full InChI is InChI=1S/C22H42O4Si/c1-8-9-10-14-22(5,26-27(6,7)21(2,3)4)15-13-17-11-12-19(23)18(17)16-20(24)25/h11,18-19,23H,8-10,12-16H2,1-7H3,(H,24,25)/t18-,19+,22?/m1/s1.
What are the key properties of 2-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
2-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid has a molecular weight of 398.66 g/mol, XLogP of 5.91, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid is sourced from PubChem (CID 18636594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).