2-[(3R)-3-hydroxy-3-methyl-6-(3-trimethylsilylpropoxy)hexyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C22H38O4Si — CID 162248534

IUPAC2-[(3R)-3-hydroxy-3-methyl-6-(3-trimethylsilylpropoxy)hexyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CC[C@@](C)(O)CCCOCCC[Si](C)(C)C)=C(C)C1=O
InChIInChI=1S/C22H38O4Si/c1-16-17(2)21(24)19(18(3)20(16)23)10-12-22(4,25)11-8-13-26-14-9-15-27(5,6)7/h25H,8-15H2,1-7H3/t22-/m0/s1
InChIKeyZXRAVGDVISDHSB-QFIPXVFZSA-N
MW394.63 g/mol
LogP4.85
Rot. Bonds11

About 2-[(3R)-3-hydroxy-3-methyl-6-(3-trimethylsilylpropoxy)hexyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-[(3R)-3-hydroxy-3-methyl-6-(3-trimethylsilylpropoxy)hexyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 162248534) has the molecular formula C22H38O4Si and a molecular weight of 394.63 g/mol. Its IUPAC name is 2-[(3R)-3-hydroxy-3-methyl-6-(3-trimethylsilylpropoxy)hexyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(3R)-3-hydroxy-3-methyl-6-(3-trimethylsilylpropoxy)hexyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID162248534
Molecular FormulaC22H38O4Si
Molecular Weight394.63 g/mol
Exact Mass394.25
IUPAC Name2-[(3R)-3-hydroxy-3-methyl-6-(3-trimethylsilylpropoxy)hexyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CC[C@@](C)(O)CCCOCCC[Si](C)(C)C)=C(C)C1=O
InChIInChI=1S/C22H38O4Si/c1-16-17(2)21(24)19(18(3)20(16)23)10-12-22(4,25)11-8-13-26-14-9-15-27(5,6)7/h25H,8-15H2,1-7H3/t22-/m0/s1
InChIKeyZXRAVGDVISDHSB-QFIPXVFZSA-N
XLogP4.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.63
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-hydroxy-3-methyl-6-(3-trimethylsilylpropoxy)hexyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(3R)-3-hydroxy-3-methyl-6-(3-trimethylsilylpropoxy)hexyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 162248534) is 2-[(3R)-3-hydroxy-3-methyl-6-(3-trimethylsilylpropoxy)hexyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(3R)-3-hydroxy-3-methyl-6-(3-trimethylsilylpropoxy)hexyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(3R)-3-hydroxy-3-methyl-6-(3-trimethylsilylpropoxy)hexyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CC[C@@](C)(O)CCCOCCC[Si](C)(C)C)=C(C)C1=O.
What is the InChIKey of 2-[(3R)-3-hydroxy-3-methyl-6-(3-trimethylsilylpropoxy)hexyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is ZXRAVGDVISDHSB-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H38O4Si/c1-16-17(2)21(24)19(18(3)20(16)23)10-12-22(4,25)11-8-13-26-14-9-15-27(5,6)7/h25H,8-15H2,1-7H3/t22-/m0/s1.
What are the key properties of 2-[(3R)-3-hydroxy-3-methyl-6-(3-trimethylsilylpropoxy)hexyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-[(3R)-3-hydroxy-3-methyl-6-(3-trimethylsilylpropoxy)hexyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 394.63 g/mol, XLogP of 4.85, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-hydroxy-3-methyl-6-(3-trimethylsilylpropoxy)hexyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 162248534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).