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

C23H42O4Si — CID 18636630

IUPAC2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@](C)(CCC1=CC[C@H](O)[C@@H]1CC(=O)O)C1CCCCC1
InChIInChI=1S/C23H42O4Si/c1-22(2,3)28(5,6)27-23(4,18-10-8-7-9-11-18)15-14-17-12-13-20(24)19(17)16-21(25)26/h12,18-20,24H,7-11,13-16H2,1-6H3,(H,25,26)/t19-,20+,23+/m1/s1
InChIKeyOAKWZDGWAKVDIY-QTEQDKRBSA-N
MW410.67 g/mol
LogP5.91
Rot. Bonds8

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

2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid (PubChem CID 18636630) has the molecular formula C23H42O4Si and a molecular weight of 410.67 g/mol. Its IUPAC name is 2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
PubChem CID18636630
Molecular FormulaC23H42O4Si
Molecular Weight410.67 g/mol
Exact Mass410.29
IUPAC Name2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@](C)(CCC1=CC[C@H](O)[C@@H]1CC(=O)O)C1CCCCC1
InChIInChI=1S/C23H42O4Si/c1-22(2,3)28(5,6)27-23(4,18-10-8-7-9-11-18)15-14-17-12-13-20(24)19(17)16-21(25)26/h12,18-20,24H,7-11,13-16H2,1-6H3,(H,25,26)/t19-,20+,23+/m1/s1
InChIKeyOAKWZDGWAKVDIY-QTEQDKRBSA-N
XLogP5.91
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.67
LogP ≤ 55.91
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-cyclohexylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid (CID 18636630) is 2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-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-cyclohexylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid is CC(C)(C)[Si](C)(C)O[C@@](C)(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-cyclohexylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The InChIKey is OAKWZDGWAKVDIY-QTEQDKRBSA-N. The full InChI is InChI=1S/C23H42O4Si/c1-22(2,3)28(5,6)27-23(4,18-10-8-7-9-11-18)15-14-17-12-13-20(24)19(17)16-21(25)26/h12,18-20,24H,7-11,13-16H2,1-6H3,(H,25,26)/t19-,20+,23+/m1/s1.
What are the key properties of 2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid has a molecular weight of 410.67 g/mol, XLogP of 5.91, 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-cyclohexylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid is sourced from PubChem (CID 18636630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).