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

C32H60O4Si2 — CID 18636781

IUPAC7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
SMILESCCCCC[C@H](CCC1=CC[C@H](O[Si](CC)(CC)CC)[C@@H]1CCC=C=CCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H60O4Si2/c1-10-14-17-20-28(35-37(8,9)32(5,6)7)25-23-27-24-26-30(36-38(11-2,12-3)13-4)29(27)21-18-15-16-19-22-31(33)34/h15,19,24,28-30H,10-14,17-18,20-23,25-26H2,1-9H3,(H,33,34)/t16?,28-,29-,30+/m1/s1
InChIKeyAKPBEKBPPWWQFS-IKQJWADUSA-N
MW565.00 g/mol
LogP10.04
Rot. Bonds19

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

7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid (PubChem CID 18636781) has the molecular formula C32H60O4Si2 and a molecular weight of 565.00 g/mol. Its IUPAC name is 7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

Molecular Properties

Compound Name7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
PubChem CID18636781
Molecular FormulaC32H60O4Si2
Molecular Weight565.00 g/mol
Exact Mass564.40
IUPAC Name7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
SMILESCCCCC[C@H](CCC1=CC[C@H](O[Si](CC)(CC)CC)[C@@H]1CCC=C=CCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H60O4Si2/c1-10-14-17-20-28(35-37(8,9)32(5,6)7)25-23-27-24-26-30(36-38(11-2,12-3)13-4)29(27)21-18-15-16-19-22-31(33)34/h15,19,24,28-30H,10-14,17-18,20-23,25-26H2,1-9H3,(H,33,34)/t16?,28-,29-,30+/m1/s1
InChIKeyAKPBEKBPPWWQFS-IKQJWADUSA-N
XLogP10.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.00
LogP ≤ 510.04
H-Bond Donors ≤ 51
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-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The IUPAC name of 7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid (CID 18636781) is 7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid.
What is the SMILES notation for 7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The canonical SMILES for 7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid is CCCCC[C@H](CCC1=CC[C@H](O[Si](CC)(CC)CC)[C@@H]1CCC=C=CCC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The InChIKey is AKPBEKBPPWWQFS-IKQJWADUSA-N. The full InChI is InChI=1S/C32H60O4Si2/c1-10-14-17-20-28(35-37(8,9)32(5,6)7)25-23-27-24-26-30(36-38(11-2,12-3)13-4)29(27)21-18-15-16-19-22-31(33)34/h15,19,24,28-30H,10-14,17-18,20-23,25-26H2,1-9H3,(H,33,34)/t16?,28-,29-,30+/m1/s1.
What are the key properties of 7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid has a molecular weight of 565.00 g/mol, XLogP of 10.04, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid is sourced from PubChem (CID 18636781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).