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

C23H44O4Si — CID 18636641

IUPAC2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
SMILESCCCCCC(C)[C@H](CCC1=CC[C@H](O)[C@@H]1CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O4Si/c1-8-9-10-11-17(2)21(27-28(6,7)23(3,4)5)15-13-18-12-14-20(24)19(18)16-22(25)26/h12,17,19-21,24H,8-11,13-16H2,1-7H3,(H,25,26)/t17?,19-,20+,21+/m1/s1
InChIKeyORKCDHOUNPWHQE-YPHDSLMMSA-N
MW412.69 g/mol
LogP6.16
Rot. Bonds12

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

2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid (PubChem CID 18636641) has the molecular formula C23H44O4Si and a molecular weight of 412.69 g/mol. Its IUPAC name is 2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
PubChem CID18636641
Molecular FormulaC23H44O4Si
Molecular Weight412.69 g/mol
Exact Mass412.30
IUPAC Name2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
SMILESCCCCCC(C)[C@H](CCC1=CC[C@H](O)[C@@H]1CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O4Si/c1-8-9-10-11-17(2)21(27-28(6,7)23(3,4)5)15-13-18-12-14-20(24)19(18)16-22(25)26/h12,17,19-21,24H,8-11,13-16H2,1-7H3,(H,25,26)/t17?,19-,20+,21+/m1/s1
InChIKeyORKCDHOUNPWHQE-YPHDSLMMSA-N
XLogP6.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.69
LogP ≤ 56.16
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-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid (CID 18636641) is 2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-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-4-methylnonyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid is CCCCCC(C)[C@H](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-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The InChIKey is ORKCDHOUNPWHQE-YPHDSLMMSA-N. The full InChI is InChI=1S/C23H44O4Si/c1-8-9-10-11-17(2)21(27-28(6,7)23(3,4)5)15-13-18-12-14-20(24)19(18)16-22(25)26/h12,17,19-21,24H,8-11,13-16H2,1-7H3,(H,25,26)/t17?,19-,20+,21+/m1/s1.
What are the key properties of 2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid has a molecular weight of 412.69 g/mol, XLogP of 6.16, 12 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-4-methylnonyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid is sourced from PubChem (CID 18636641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).