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]-2-methylheptanoic acid

C36H70O4Si2 — CID 18395495

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]-2-methylheptanoic acid
SMILESCCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(CCCCCC(C)C(=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/C36H70O4Si2/c1-15-16-20-27(2)25-30(39-41(11,12)35(5,6)7)23-24-32-31(22-19-17-18-21-28(3)34(37)38)29(4)26-33(32)40-42(13,14)36(8,9)10/h23-24,27-28,30,32-33H,15-22,25-26H2,1-14H3,(H,37,38)/b24-23+/t27-,28?,30-,32-,33-/m1/s1
InChIKeyWNVFBENMVPIPKJ-VIZSZCLYSA-N
MW623.12 g/mol
LogP11.55
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]-2-methylheptanoic 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]-2-methylheptanoic acid (PubChem CID 18395495) has the molecular formula C36H70O4Si2 and a molecular weight of 623.12 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]-2-methylheptanoic 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]-2-methylheptanoic acid
PubChem CID18395495
Molecular FormulaC36H70O4Si2
Molecular Weight623.12 g/mol
Exact Mass622.48
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]-2-methylheptanoic acid
SMILESCCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(CCCCCC(C)C(=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/C36H70O4Si2/c1-15-16-20-27(2)25-30(39-41(11,12)35(5,6)7)23-24-32-31(22-19-17-18-21-28(3)34(37)38)29(4)26-33(32)40-42(13,14)36(8,9)10/h23-24,27-28,30,32-33H,15-22,25-26H2,1-14H3,(H,37,38)/b24-23+/t27-,28?,30-,32-,33-/m1/s1
InChIKeyWNVFBENMVPIPKJ-VIZSZCLYSA-N
XLogP11.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.12
LogP ≤ 511.55
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]-2-methylheptanoic 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]-2-methylheptanoic acid (CID 18395495) 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]-2-methylheptanoic 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]-2-methylheptanoic 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]-2-methylheptanoic acid is CCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(CCCCCC(C)C(=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]-2-methylheptanoic acid?
The InChIKey is WNVFBENMVPIPKJ-VIZSZCLYSA-N. The full InChI is InChI=1S/C36H70O4Si2/c1-15-16-20-27(2)25-30(39-41(11,12)35(5,6)7)23-24-32-31(22-19-17-18-21-28(3)34(37)38)29(4)26-33(32)40-42(13,14)36(8,9)10/h23-24,27-28,30,32-33H,15-22,25-26H2,1-14H3,(H,37,38)/b24-23+/t27-,28?,30-,32-,33-/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]-2-methylheptanoic 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]-2-methylheptanoic acid has a molecular weight of 623.12 g/mol, XLogP of 11.55, 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]-2-methylheptanoic acid is sourced from PubChem (CID 18395495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).