[1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-7-bicyclo[4.1.0]hept-3-enyl]methanol

C22H40O4Si — CID 134835369

IUPAC[1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-7-bicyclo[4.1.0]hept-3-enyl]methanol
SMILESCC1(CO)C2CC(CCOC3CCCCO3)=CCC21O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O4Si/c1-20(2,3)27(5,6)26-22-12-10-17(15-18(22)21(22,4)16-23)11-14-25-19-9-7-8-13-24-19/h10,18-19,23H,7-9,11-16H2,1-6H3
InChIKeyDDGLNIZXRMGHFN-UHFFFAOYSA-N
MW396.64 g/mol
LogP5.03
Rot. Bonds7

About [1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-7-bicyclo[4.1.0]hept-3-enyl]methanol

[1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-7-bicyclo[4.1.0]hept-3-enyl]methanol (PubChem CID 134835369) has the molecular formula C22H40O4Si and a molecular weight of 396.64 g/mol. Its IUPAC name is [1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-7-bicyclo[4.1.0]hept-3-enyl]methanol.

Molecular Properties

Compound Name[1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-7-bicyclo[4.1.0]hept-3-enyl]methanol
PubChem CID134835369
Molecular FormulaC22H40O4Si
Molecular Weight396.64 g/mol
Exact Mass396.27
IUPAC Name[1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-7-bicyclo[4.1.0]hept-3-enyl]methanol
SMILESCC1(CO)C2CC(CCOC3CCCCO3)=CCC21O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O4Si/c1-20(2,3)27(5,6)26-22-12-10-17(15-18(22)21(22,4)16-23)11-14-25-19-9-7-8-13-24-19/h10,18-19,23H,7-9,11-16H2,1-6H3
InChIKeyDDGLNIZXRMGHFN-UHFFFAOYSA-N
XLogP5.03
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-7-bicyclo[4.1.0]hept-3-enyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-7-bicyclo[4.1.0]hept-3-enyl]methanol?
The IUPAC name of [1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-7-bicyclo[4.1.0]hept-3-enyl]methanol (CID 134835369) is [1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-7-bicyclo[4.1.0]hept-3-enyl]methanol.
What is the SMILES notation for [1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-7-bicyclo[4.1.0]hept-3-enyl]methanol?
The canonical SMILES for [1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-7-bicyclo[4.1.0]hept-3-enyl]methanol is CC1(CO)C2CC(CCOC3CCCCO3)=CCC21O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-7-bicyclo[4.1.0]hept-3-enyl]methanol?
The InChIKey is DDGLNIZXRMGHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4Si/c1-20(2,3)27(5,6)26-22-12-10-17(15-18(22)21(22,4)16-23)11-14-25-19-9-7-8-13-24-19/h10,18-19,23H,7-9,11-16H2,1-6H3.
What are the key properties of [1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-7-bicyclo[4.1.0]hept-3-enyl]methanol?
[1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-7-bicyclo[4.1.0]hept-3-enyl]methanol has a molecular weight of 396.64 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-7-bicyclo[4.1.0]hept-3-enyl]methanol is sourced from PubChem (CID 134835369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).