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

C27H46O4Si — CID 18636873

IUPAC7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
SMILESCCCCC(C)C(CCC1=CCC(=O)[C@@H]1CCC=C=CCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H46O4Si/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/h10,13,17,21,23,25H,8-9,12,14-16,18-20H2,1-7H3,(H,29,30)/t11?,21?,23-,25?/m1/s1
InChIKeyYAZBKCPEOKGSOE-QVHVBZHNSA-N
MW462.75 g/mol
LogP7.46
Rot. Bonds14

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

7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid (PubChem CID 18636873) has the molecular formula C27H46O4Si and a molecular weight of 462.75 g/mol. Its IUPAC name is 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

Molecular Properties

Compound Name7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
PubChem CID18636873
Molecular FormulaC27H46O4Si
Molecular Weight462.75 g/mol
Exact Mass462.32
IUPAC Name7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
SMILESCCCCC(C)C(CCC1=CCC(=O)[C@@H]1CCC=C=CCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H46O4Si/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/h10,13,17,21,23,25H,8-9,12,14-16,18-20H2,1-7H3,(H,29,30)/t11?,21?,23-,25?/m1/s1
InChIKeyYAZBKCPEOKGSOE-QVHVBZHNSA-N
XLogP7.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.75
LogP ≤ 57.46
H-Bond Donors ≤ 51
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 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The IUPAC name of 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid (CID 18636873) is 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid.
What is the SMILES notation for 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The canonical SMILES for 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid is CCCCC(C)C(CCC1=CCC(=O)[C@@H]1CCC=C=CCC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The InChIKey is YAZBKCPEOKGSOE-QVHVBZHNSA-N. The full InChI is InChI=1S/C27H46O4Si/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/h10,13,17,21,23,25H,8-9,12,14-16,18-20H2,1-7H3,(H,29,30)/t11?,21?,23-,25?/m1/s1.
What are the key properties of 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid has a molecular weight of 462.75 g/mol, XLogP of 7.46, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid is sourced from PubChem (CID 18636873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).