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

C34H62O4Si2 — CID 18637024

IUPAC7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
SMILESCC[Si](CC)(CC)OC1CC=C(CCC(C)(O[Si](C)(C)C(C)(C)C)C2CCCCC2)[C@H]1CCC=C=CCC(=O)O
InChIInChI=1S/C34H62O4Si2/c1-10-40(11-2,12-3)37-31-25-24-28(30(31)22-18-13-14-19-23-32(35)36)26-27-34(7,29-20-16-15-17-21-29)38-39(8,9)33(4,5)6/h13,19,24,29-31H,10-12,15-18,20-23,25-27H2,1-9H3,(H,35,36)/t14?,30-,31?,34?/m1/s1
InChIKeyWAZQILYAHWOONC-WAHWDLIUSA-N
MW591.04 g/mol
LogP10.43
Rot. Bonds16

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

7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid (PubChem CID 18637024) has the molecular formula C34H62O4Si2 and a molecular weight of 591.04 g/mol. Its IUPAC name is 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

Molecular Properties

Compound Name7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
PubChem CID18637024
Molecular FormulaC34H62O4Si2
Molecular Weight591.04 g/mol
Exact Mass590.42
IUPAC Name7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
SMILESCC[Si](CC)(CC)OC1CC=C(CCC(C)(O[Si](C)(C)C(C)(C)C)C2CCCCC2)[C@H]1CCC=C=CCC(=O)O
InChIInChI=1S/C34H62O4Si2/c1-10-40(11-2,12-3)37-31-25-24-28(30(31)22-18-13-14-19-23-32(35)36)26-27-34(7,29-20-16-15-17-21-29)38-39(8,9)33(4,5)6/h13,19,24,29-31H,10-12,15-18,20-23,25-27H2,1-9H3,(H,35,36)/t14?,30-,31?,34?/m1/s1
InChIKeyWAZQILYAHWOONC-WAHWDLIUSA-N
XLogP10.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.04
LogP ≤ 510.43
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-3-cyclohexylbutyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The IUPAC name of 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid (CID 18637024) is 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid.
What is the SMILES notation for 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The canonical SMILES for 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid is CC[Si](CC)(CC)OC1CC=C(CCC(C)(O[Si](C)(C)C(C)(C)C)C2CCCCC2)[C@H]1CCC=C=CCC(=O)O.
What is the InChIKey of 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The InChIKey is WAZQILYAHWOONC-WAHWDLIUSA-N. The full InChI is InChI=1S/C34H62O4Si2/c1-10-40(11-2,12-3)37-31-25-24-28(30(31)22-18-13-14-19-23-32(35)36)26-27-34(7,29-20-16-15-17-21-29)38-39(8,9)33(4,5)6/h13,19,24,29-31H,10-12,15-18,20-23,25-27H2,1-9H3,(H,35,36)/t14?,30-,31?,34?/m1/s1.
What are the key properties of 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid has a molecular weight of 591.04 g/mol, XLogP of 10.43, 16 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-3-cyclohexylbutyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid is sourced from PubChem (CID 18637024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).