7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid

C27H52O4Si — CID 18636852

IUPAC7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid
SMILESCCCCC(C)C(CCC1=CC[C@H](O)[C@@H]1CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O4Si/c1-8-9-14-21(2)25(31-32(6,7)27(3,4)5)20-18-22-17-19-24(28)23(22)15-12-10-11-13-16-26(29)30/h17,21,23-25,28H,8-16,18-20H2,1-7H3,(H,29,30)/t21?,23-,24+,25?/m1/s1
InChIKeyVTFBRXLNFONIJK-YKGQEMRWSA-N
MW468.80 g/mol
LogP7.72
Rot. Bonds16

About 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid

7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid (PubChem CID 18636852) has the molecular formula C27H52O4Si and a molecular weight of 468.80 g/mol. Its IUPAC name is 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid
PubChem CID18636852
Molecular FormulaC27H52O4Si
Molecular Weight468.80 g/mol
Exact Mass468.36
IUPAC Name7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid
SMILESCCCCC(C)C(CCC1=CC[C@H](O)[C@@H]1CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O4Si/c1-8-9-14-21(2)25(31-32(6,7)27(3,4)5)20-18-22-17-19-24(28)23(22)15-12-10-11-13-16-26(29)30/h17,21,23-25,28H,8-16,18-20H2,1-7H3,(H,29,30)/t21?,23-,24+,25?/m1/s1
InChIKeyVTFBRXLNFONIJK-YKGQEMRWSA-N
XLogP7.72
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.80
LogP ≤ 57.72
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 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid?
The IUPAC name of 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid (CID 18636852) is 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid?
The canonical SMILES for 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid is CCCCC(C)C(CCC1=CC[C@H](O)[C@@H]1CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid?
The InChIKey is VTFBRXLNFONIJK-YKGQEMRWSA-N. The full InChI is InChI=1S/C27H52O4Si/c1-8-9-14-21(2)25(31-32(6,7)27(3,4)5)20-18-22-17-19-24(28)23(22)15-12-10-11-13-16-26(29)30/h17,21,23-25,28H,8-16,18-20H2,1-7H3,(H,29,30)/t21?,23-,24+,25?/m1/s1.
What are the key properties of 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid?
7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid has a molecular weight of 468.80 g/mol, XLogP of 7.72, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid is sourced from PubChem (CID 18636852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).