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

C22H40O4Si — CID 18636626

IUPAC2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CCC1=CC[C@H](O)[C@@H]1CC(=O)O)C1CCCCC1
InChIInChI=1S/C22H40O4Si/c1-22(2,3)27(4,5)26-20(17-9-7-6-8-10-17)14-12-16-11-13-19(23)18(16)15-21(24)25/h11,17-20,23H,6-10,12-15H2,1-5H3,(H,24,25)/t18-,19+,20+/m1/s1
InChIKeyWCHRGIITDKAFMU-AABGKKOBSA-N
MW396.64 g/mol
LogP5.52
Rot. Bonds8

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

2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid (PubChem CID 18636626) has the molecular formula C22H40O4Si and a molecular weight of 396.64 g/mol. Its IUPAC name is 2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
PubChem CID18636626
Molecular FormulaC22H40O4Si
Molecular Weight396.64 g/mol
Exact Mass396.27
IUPAC Name2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CCC1=CC[C@H](O)[C@@H]1CC(=O)O)C1CCCCC1
InChIInChI=1S/C22H40O4Si/c1-22(2,3)27(4,5)26-20(17-9-7-6-8-10-17)14-12-16-11-13-19(23)18(16)15-21(24)25/h11,17-20,23H,6-10,12-15H2,1-5H3,(H,24,25)/t18-,19+,20+/m1/s1
InChIKeyWCHRGIITDKAFMU-AABGKKOBSA-N
XLogP5.52
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 55.52
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-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid (CID 18636626) is 2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid is CC(C)(C)[Si](C)(C)O[C@@H](CCC1=CC[C@H](O)[C@@H]1CC(=O)O)C1CCCCC1.
What is the InChIKey of 2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The InChIKey is WCHRGIITDKAFMU-AABGKKOBSA-N. The full InChI is InChI=1S/C22H40O4Si/c1-22(2,3)27(4,5)26-20(17-9-7-6-8-10-17)14-12-16-11-13-19(23)18(16)15-21(24)25/h11,17-20,23H,6-10,12-15H2,1-5H3,(H,24,25)/t18-,19+,20+/m1/s1.
What are the key properties of 2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid has a molecular weight of 396.64 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid is sourced from PubChem (CID 18636626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).