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

C27H46O4Si — CID 18636768

IUPAC7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H](CCC1=CC[C@H](O)[C@@H]1CCC=C=CCC(=O)O)C1CCCCC1
InChIInChI=1S/C27H46O4Si/c1-27(2,3)32(4,5)31-25(22-13-9-8-10-14-22)20-18-21-17-19-24(28)23(21)15-11-6-7-12-16-26(29)30/h6,12,17,22-25,28H,8-11,13-16,18-20H2,1-5H3,(H,29,30)/t7?,23-,24+,25-/m1/s1
InChIKeyUEVZETCNESIERN-NJIHVTAJSA-N
MW462.75 g/mol
LogP7.01
Rot. Bonds11

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

7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid (PubChem CID 18636768) has the molecular formula C27H46O4Si and a molecular weight of 462.75 g/mol. Its IUPAC name is 7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-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-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
PubChem CID18636768
Molecular FormulaC27H46O4Si
Molecular Weight462.75 g/mol
Exact Mass462.32
IUPAC Name7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H](CCC1=CC[C@H](O)[C@@H]1CCC=C=CCC(=O)O)C1CCCCC1
InChIInChI=1S/C27H46O4Si/c1-27(2,3)32(4,5)31-25(22-13-9-8-10-14-22)20-18-21-17-19-24(28)23(21)15-11-6-7-12-16-26(29)30/h6,12,17,22-25,28H,8-11,13-16,18-20H2,1-5H3,(H,29,30)/t7?,23-,24+,25-/m1/s1
InChIKeyUEVZETCNESIERN-NJIHVTAJSA-N
XLogP7.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.75
LogP ≤ 57.01
H-Bond Donors ≤ 52
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-hydroxycyclopent-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-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid (CID 18636768) is 7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-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-hydroxycyclopent-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-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid is CC(C)(C)[Si](C)(C)O[C@H](CCC1=CC[C@H](O)[C@@H]1CCC=C=CCC(=O)O)C1CCCCC1.
What is the InChIKey of 7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The InChIKey is UEVZETCNESIERN-NJIHVTAJSA-N. The full InChI is InChI=1S/C27H46O4Si/c1-27(2,3)32(4,5)31-25(22-13-9-8-10-14-22)20-18-21-17-19-24(28)23(21)15-11-6-7-12-16-26(29)30/h6,12,17,22-25,28H,8-11,13-16,18-20H2,1-5H3,(H,29,30)/t7?,23-,24+,25-/m1/s1.
What are the key properties of 7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid has a molecular weight of 462.75 g/mol, XLogP of 7.01, 11 rotatable bonds, 2 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-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid is sourced from PubChem (CID 18636768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).