2-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid

C22H42O4Si — CID 18636606

IUPAC2-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
SMILESCCCCC(C)C(CCC1=CC[C@H](O)[C@@H]1CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O4Si/c1-8-9-10-16(2)20(26-27(6,7)22(3,4)5)14-12-17-11-13-19(23)18(17)15-21(24)25/h11,16,18-20,23H,8-10,12-15H2,1-7H3,(H,24,25)/t16?,18-,19+,20?/m1/s1
InChIKeySTOWXEKYUYWSIJ-BUGOSIMFSA-N
MW398.66 g/mol
LogP5.77
Rot. Bonds11

About 2-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid

2-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid (PubChem CID 18636606) 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-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
PubChem CID18636606
Molecular FormulaC22H42O4Si
Molecular Weight398.66 g/mol
Exact Mass398.29
IUPAC Name2-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
SMILESCCCCC(C)C(CCC1=CC[C@H](O)[C@@H]1CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O4Si/c1-8-9-10-16(2)20(26-27(6,7)22(3,4)5)14-12-17-11-13-19(23)18(17)15-21(24)25/h11,16,18-20,23H,8-10,12-15H2,1-7H3,(H,24,25)/t16?,18-,19+,20?/m1/s1
InChIKeySTOWXEKYUYWSIJ-BUGOSIMFSA-N
XLogP5.77
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 ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid (CID 18636606) is 2-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-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-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid is CCCCC(C)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-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The InChIKey is STOWXEKYUYWSIJ-BUGOSIMFSA-N. The full InChI is InChI=1S/C22H42O4Si/c1-8-9-10-16(2)20(26-27(6,7)22(3,4)5)14-12-17-11-13-19(23)18(17)15-21(24)25/h11,16,18-20,23H,8-10,12-15H2,1-7H3,(H,24,25)/t16?,18-,19+,20?/m1/s1.
What are the key properties of 2-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
2-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid has a molecular weight of 398.66 g/mol, XLogP of 5.77, 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-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid is sourced from PubChem (CID 18636606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).