7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]heptanoic acid

C35H68O4Si2 — CID 18395455

IUPAC7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]heptanoic acid
SMILESCCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(CCCCCCC(=O)O)=C(C)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H68O4Si2/c1-14-15-20-27(2)25-29(38-40(10,11)34(4,5)6)23-24-31-30(21-18-16-17-19-22-33(36)37)28(3)26-32(31)39-41(12,13)35(7,8)9/h23-24,27,29,31-32H,14-22,25-26H2,1-13H3,(H,36,37)/b24-23+/t27-,29-,31-,32-/m1/s1
InChIKeyYGKKTTUPVCAVNA-RKSAIOQKSA-N
MW609.10 g/mol
LogP11.30
Rot. Bonds18

About 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]heptanoic acid

7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]heptanoic acid (PubChem CID 18395455) has the molecular formula C35H68O4Si2 and a molecular weight of 609.10 g/mol. Its IUPAC name is 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]heptanoic acid
PubChem CID18395455
Molecular FormulaC35H68O4Si2
Molecular Weight609.10 g/mol
Exact Mass608.47
IUPAC Name7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]heptanoic acid
SMILESCCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(CCCCCCC(=O)O)=C(C)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H68O4Si2/c1-14-15-20-27(2)25-29(38-40(10,11)34(4,5)6)23-24-31-30(21-18-16-17-19-22-33(36)37)28(3)26-32(31)39-41(12,13)35(7,8)9/h23-24,27,29,31-32H,14-22,25-26H2,1-13H3,(H,36,37)/b24-23+/t27-,29-,31-,32-/m1/s1
InChIKeyYGKKTTUPVCAVNA-RKSAIOQKSA-N
XLogP11.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.10
LogP ≤ 511.30
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-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]heptanoic acid?
The IUPAC name of 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]heptanoic acid (CID 18395455) is 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]heptanoic acid?
The canonical SMILES for 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]heptanoic acid is CCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(CCCCCCC(=O)O)=C(C)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]heptanoic acid?
The InChIKey is YGKKTTUPVCAVNA-RKSAIOQKSA-N. The full InChI is InChI=1S/C35H68O4Si2/c1-14-15-20-27(2)25-29(38-40(10,11)34(4,5)6)23-24-31-30(21-18-16-17-19-22-33(36)37)28(3)26-32(31)39-41(12,13)35(7,8)9/h23-24,27,29,31-32H,14-22,25-26H2,1-13H3,(H,36,37)/b24-23+/t27-,29-,31-,32-/m1/s1.
What are the key properties of 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]heptanoic acid?
7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]heptanoic acid has a molecular weight of 609.10 g/mol, XLogP of 11.30, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]heptanoic acid is sourced from PubChem (CID 18395455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).