(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2-oxabicyclo[2.2.1]heptan-3-one

C18H36O4Si2 — CID 90368977

IUPAC(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC(C)(C[C@H]1C2CC(C(=O)O2)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)O
InChIInChI=1S/C18H36O4Si2/c1-17(2,3)24(8,9)22-15-12-10-14(21-16(12)19)13(15)11-18(4,5)23(6,7)20/h12-15,20H,10-11H2,1-9H3/t12?,13-,14?,15+/m0/s1
InChIKeyVVEDGGDLRUKHLC-OOJKYFRXSA-N
MW372.65 g/mol
LogP4.31
Rot. Bonds5

About (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2-oxabicyclo[2.2.1]heptan-3-one

(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 90368977) has the molecular formula C18H36O4Si2 and a molecular weight of 372.65 g/mol. Its IUPAC name is (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID90368977
Molecular FormulaC18H36O4Si2
Molecular Weight372.65 g/mol
Exact Mass372.22
IUPAC Name(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC(C)(C[C@H]1C2CC(C(=O)O2)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)O
InChIInChI=1S/C18H36O4Si2/c1-17(2,3)24(8,9)22-15-12-10-14(21-16(12)19)13(15)11-18(4,5)23(6,7)20/h12-15,20H,10-11H2,1-9H3/t12?,13-,14?,15+/m0/s1
InChIKeyVVEDGGDLRUKHLC-OOJKYFRXSA-N
XLogP4.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.65
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2-oxabicyclo[2.2.1]heptan-3-one 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 (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2-oxabicyclo[2.2.1]heptan-3-one (CID 90368977) is (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2-oxabicyclo[2.2.1]heptan-3-one is CC(C)(C[C@H]1C2CC(C(=O)O2)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)O.
What is the InChIKey of (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is VVEDGGDLRUKHLC-OOJKYFRXSA-N. The full InChI is InChI=1S/C18H36O4Si2/c1-17(2,3)24(8,9)22-15-12-10-14(21-16(12)19)13(15)11-18(4,5)23(6,7)20/h12-15,20H,10-11H2,1-9H3/t12?,13-,14?,15+/m0/s1.
What are the key properties of (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2-oxabicyclo[2.2.1]heptan-3-one?
(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 372.65 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 90368977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).