3-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]-2-methylhepta-3,4-dienoic acid

C28H48O4Si — CID 54039936

IUPAC3-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]-2-methylhepta-3,4-dienoic acid
SMILESCCCC1=CCC(O)[C@@H]1CCC=C=C(O[Si](C)(C)C(C)(C)C)C(C)(C(=O)O)C1CCCCC1
InChIInChI=1S/C28H48O4Si/c1-8-14-21-19-20-24(29)23(21)17-12-13-18-25(32-33(6,7)27(2,3)4)28(5,26(30)31)22-15-10-9-11-16-22/h13,19,22-24,29H,8-12,14-17,20H2,1-7H3,(H,30,31)/t18?,23-,24?,28?/m1/s1
InChIKeyLLPOSHDGHOEJBG-IBYMASFBSA-N
MW476.77 g/mol
LogP7.61
Rot. Bonds10

About 3-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]-2-methylhepta-3,4-dienoic acid

3-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]-2-methylhepta-3,4-dienoic acid (PubChem CID 54039936) has the molecular formula C28H48O4Si and a molecular weight of 476.77 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]-2-methylhepta-3,4-dienoic acid.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]-2-methylhepta-3,4-dienoic acid
PubChem CID54039936
Molecular FormulaC28H48O4Si
Molecular Weight476.77 g/mol
Exact Mass476.33
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]-2-methylhepta-3,4-dienoic acid
SMILESCCCC1=CCC(O)[C@@H]1CCC=C=C(O[Si](C)(C)C(C)(C)C)C(C)(C(=O)O)C1CCCCC1
InChIInChI=1S/C28H48O4Si/c1-8-14-21-19-20-24(29)23(21)17-12-13-18-25(32-33(6,7)27(2,3)4)28(5,26(30)31)22-15-10-9-11-16-22/h13,19,22-24,29H,8-12,14-17,20H2,1-7H3,(H,30,31)/t18?,23-,24?,28?/m1/s1
InChIKeyLLPOSHDGHOEJBG-IBYMASFBSA-N
XLogP7.61
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.77
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 3-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]-2-methylhepta-3,4-dienoic acid?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]-2-methylhepta-3,4-dienoic acid (CID 54039936) is 3-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]-2-methylhepta-3,4-dienoic acid.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]-2-methylhepta-3,4-dienoic acid?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]-2-methylhepta-3,4-dienoic acid is CCCC1=CCC(O)[C@@H]1CCC=C=C(O[Si](C)(C)C(C)(C)C)C(C)(C(=O)O)C1CCCCC1.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]-2-methylhepta-3,4-dienoic acid?
The InChIKey is LLPOSHDGHOEJBG-IBYMASFBSA-N. The full InChI is InChI=1S/C28H48O4Si/c1-8-14-21-19-20-24(29)23(21)17-12-13-18-25(32-33(6,7)27(2,3)4)28(5,26(30)31)22-15-10-9-11-16-22/h13,19,22-24,29H,8-12,14-17,20H2,1-7H3,(H,30,31)/t18?,23-,24?,28?/m1/s1.
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]-2-methylhepta-3,4-dienoic acid?
3-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]-2-methylhepta-3,4-dienoic acid has a molecular weight of 476.77 g/mol, XLogP of 7.61, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]-2-methylhepta-3,4-dienoic acid is sourced from PubChem (CID 54039936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).