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

C28H54O4Si — CID 18636848

IUPAC7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid
SMILESCCCCCC(C)C(CCC1=CC[C@H](O)[C@@H]1CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H54O4Si/c1-8-9-12-15-22(2)26(32-33(6,7)28(3,4)5)21-19-23-18-20-25(29)24(23)16-13-10-11-14-17-27(30)31/h18,22,24-26,29H,8-17,19-21H2,1-7H3,(H,30,31)/t22?,24-,25+,26?/m1/s1
InChIKeyYLNSZUUUDODKOF-YCDJKLRLSA-N
MW482.82 g/mol
LogP8.11
Rot. Bonds17

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

7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid (PubChem CID 18636848) has the molecular formula C28H54O4Si and a molecular weight of 482.82 g/mol. Its IUPAC name is 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid
PubChem CID18636848
Molecular FormulaC28H54O4Si
Molecular Weight482.82 g/mol
Exact Mass482.38
IUPAC Name7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid
SMILESCCCCCC(C)C(CCC1=CC[C@H](O)[C@@H]1CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H54O4Si/c1-8-9-12-15-22(2)26(32-33(6,7)28(3,4)5)21-19-23-18-20-25(29)24(23)16-13-10-11-14-17-27(30)31/h18,22,24-26,29H,8-17,19-21H2,1-7H3,(H,30,31)/t22?,24-,25+,26?/m1/s1
InChIKeyYLNSZUUUDODKOF-YCDJKLRLSA-N
XLogP8.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.82
LogP ≤ 58.11
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-methylnonyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid?
The IUPAC name of 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid (CID 18636848) is 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-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-methylnonyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid?
The canonical SMILES for 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid is CCCCCC(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-methylnonyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid?
The InChIKey is YLNSZUUUDODKOF-YCDJKLRLSA-N. The full InChI is InChI=1S/C28H54O4Si/c1-8-9-12-15-22(2)26(32-33(6,7)28(3,4)5)21-19-23-18-20-25(29)24(23)16-13-10-11-14-17-27(30)31/h18,22,24-26,29H,8-17,19-21H2,1-7H3,(H,30,31)/t22?,24-,25+,26?/m1/s1.
What are the key properties of 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid?
7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid has a molecular weight of 482.82 g/mol, XLogP of 8.11, 17 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-methylnonyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid is sourced from PubChem (CID 18636848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).