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

C27H48O4Si — CID 18636840

IUPAC7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
SMILESCCCCCC(C)(CCC1=CC[C@H](O)[C@@H]1CCC=C=CCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H48O4Si/c1-8-9-14-20-27(5,31-32(6,7)26(2,3)4)21-19-22-17-18-24(28)23(22)15-12-10-11-13-16-25(29)30/h10,13,17,23-24,28H,8-9,12,14-16,18-21H2,1-7H3,(H,29,30)/t11?,23-,24+,27?/m1/s1
InChIKeyQKPRJUMPGGLPRQ-RLUHYTQTSA-N
MW464.76 g/mol
LogP7.40
Rot. Bonds14

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

7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid (PubChem CID 18636840) has the molecular formula C27H48O4Si and a molecular weight of 464.76 g/mol. Its IUPAC name is 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

Molecular Properties

Compound Name7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
PubChem CID18636840
Molecular FormulaC27H48O4Si
Molecular Weight464.76 g/mol
Exact Mass464.33
IUPAC Name7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
SMILESCCCCCC(C)(CCC1=CC[C@H](O)[C@@H]1CCC=C=CCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H48O4Si/c1-8-9-14-20-27(5,31-32(6,7)26(2,3)4)21-19-22-17-18-24(28)23(22)15-12-10-11-13-16-25(29)30/h10,13,17,23-24,28H,8-9,12,14-16,18-21H2,1-7H3,(H,29,30)/t11?,23-,24+,27?/m1/s1
InChIKeyQKPRJUMPGGLPRQ-RLUHYTQTSA-N
XLogP7.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.76
LogP ≤ 57.40
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-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The IUPAC name of 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid (CID 18636840) is 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid.
What is the SMILES notation for 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The canonical SMILES for 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid is CCCCCC(C)(CCC1=CC[C@H](O)[C@@H]1CCC=C=CCC(=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-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The InChIKey is QKPRJUMPGGLPRQ-RLUHYTQTSA-N. The full InChI is InChI=1S/C27H48O4Si/c1-8-9-14-20-27(5,31-32(6,7)26(2,3)4)21-19-22-17-18-24(28)23(22)15-12-10-11-13-16-25(29)30/h10,13,17,23-24,28H,8-9,12,14-16,18-21H2,1-7H3,(H,29,30)/t11?,23-,24+,27?/m1/s1.
What are the key properties of 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid has a molecular weight of 464.76 g/mol, XLogP of 7.40, 14 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-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid is sourced from PubChem (CID 18636840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).