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

C33H60O4Si2 — CID 18636779

IUPAC7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
SMILESCC[Si](CC)(CC)O[C@H]1CC=C(CC[C@@H](O[Si](C)(C)C(C)(C)C)C2CCCCC2)[C@H]1CCC=C=CCC(=O)O
InChIInChI=1S/C33H60O4Si2/c1-9-39(10-2,11-3)37-31-26-24-27(29(31)21-17-12-13-18-22-32(34)35)23-25-30(28-19-15-14-16-20-28)36-38(7,8)33(4,5)6/h12,18,24,28-31H,9-11,14-17,19-23,25-26H2,1-8H3,(H,34,35)/t13?,29-,30-,31+/m1/s1
InChIKeyGCAGEWTYAFIJIE-DERUMXELSA-N
MW577.01 g/mol
LogP10.04
Rot. Bonds16

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

7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid (PubChem CID 18636779) has the molecular formula C33H60O4Si2 and a molecular weight of 577.01 g/mol. Its IUPAC name is 7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

Molecular Properties

Compound Name7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
PubChem CID18636779
Molecular FormulaC33H60O4Si2
Molecular Weight577.01 g/mol
Exact Mass576.40
IUPAC Name7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
SMILESCC[Si](CC)(CC)O[C@H]1CC=C(CC[C@@H](O[Si](C)(C)C(C)(C)C)C2CCCCC2)[C@H]1CCC=C=CCC(=O)O
InChIInChI=1S/C33H60O4Si2/c1-9-39(10-2,11-3)37-31-26-24-27(29(31)21-17-12-13-18-22-32(34)35)23-25-30(28-19-15-14-16-20-28)36-38(7,8)33(4,5)6/h12,18,24,28-31H,9-11,14-17,19-23,25-26H2,1-8H3,(H,34,35)/t13?,29-,30-,31+/m1/s1
InChIKeyGCAGEWTYAFIJIE-DERUMXELSA-N
XLogP10.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.01
LogP ≤ 510.04
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,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-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]oxy-3-cyclohexylpropyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid (CID 18636779) is 7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-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]oxy-3-cyclohexylpropyl]-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]oxy-3-cyclohexylpropyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid is CC[Si](CC)(CC)O[C@H]1CC=C(CC[C@@H](O[Si](C)(C)C(C)(C)C)C2CCCCC2)[C@H]1CCC=C=CCC(=O)O.
What is the InChIKey of 7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The InChIKey is GCAGEWTYAFIJIE-DERUMXELSA-N. The full InChI is InChI=1S/C33H60O4Si2/c1-9-39(10-2,11-3)37-31-26-24-27(29(31)21-17-12-13-18-22-32(34)35)23-25-30(28-19-15-14-16-20-28)36-38(7,8)33(4,5)6/h12,18,24,28-31H,9-11,14-17,19-23,25-26H2,1-8H3,(H,34,35)/t13?,29-,30-,31+/m1/s1.
What are the key properties of 7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid has a molecular weight of 577.01 g/mol, XLogP of 10.04, 16 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]oxy-3-cyclohexylpropyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid is sourced from PubChem (CID 18636779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).