(4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione

C17H26O3Si — CID 101358449

IUPAC(4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
SMILESC[C@H]1C(O[Si](C)(C)C(C)(C)C)=CC[C@H]2C(=O)C=CC(=O)[C@@H]12
InChIInChI=1S/C17H26O3Si/c1-11-15(20-21(5,6)17(2,3)4)10-7-12-13(18)8-9-14(19)16(11)12/h8-12,16H,7H2,1-6H3/t11-,12-,16-/m0/s1
InChIKeyUJGPDFIPBUGHJP-MKBNYLNASA-N
MW306.48 g/mol
LogP3.87
Rot. Bonds2

About (4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione

(4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione (PubChem CID 101358449) has the molecular formula C17H26O3Si and a molecular weight of 306.48 g/mol. Its IUPAC name is (4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione.

Molecular Properties

Compound Name(4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
PubChem CID101358449
Molecular FormulaC17H26O3Si
Molecular Weight306.48 g/mol
Exact Mass306.17
IUPAC Name(4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
SMILESC[C@H]1C(O[Si](C)(C)C(C)(C)C)=CC[C@H]2C(=O)C=CC(=O)[C@@H]12
InChIInChI=1S/C17H26O3Si/c1-11-15(20-21(5,6)17(2,3)4)10-7-12-13(18)8-9-14(19)16(11)12/h8-12,16H,7H2,1-6H3/t11-,12-,16-/m0/s1
InChIKeyUJGPDFIPBUGHJP-MKBNYLNASA-N
XLogP3.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione 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 (4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
The IUPAC name of (4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione (CID 101358449) is (4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione.
What is the SMILES notation for (4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
The canonical SMILES for (4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione is C[C@H]1C(O[Si](C)(C)C(C)(C)C)=CC[C@H]2C(=O)C=CC(=O)[C@@H]12.
What is the InChIKey of (4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
The InChIKey is UJGPDFIPBUGHJP-MKBNYLNASA-N. The full InChI is InChI=1S/C17H26O3Si/c1-11-15(20-21(5,6)17(2,3)4)10-7-12-13(18)8-9-14(19)16(11)12/h8-12,16H,7H2,1-6H3/t11-,12-,16-/m0/s1.
What are the key properties of (4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
(4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione has a molecular weight of 306.48 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione is sourced from PubChem (CID 101358449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).