(4aS,8S,8aS)-2-methoxy-4a-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione

C22H28O5SSi — CID 11524849

IUPAC(4aS,8S,8aS)-2-methoxy-4a-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione
SMILESCOC1=CC(=O)[C@]2(C)CC=C[C@H](O[Si](C)(C)C)[C@]2([S@@](=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C22H28O5SSi/c1-15-9-11-16(12-10-15)28(25)22-19(27-29(4,5)6)8-7-13-21(22,2)18(23)14-17(26-3)20(22)24/h7-12,14,19H,13H2,1-6H3/t19-,21-,22-,28-/m0/s1
InChIKeySQJFLFXVASTFPL-NIJOCRIKSA-N
MW432.61 g/mol
LogP3.71
Rot. Bonds5

About (4aS,8S,8aS)-2-methoxy-4a-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione

(4aS,8S,8aS)-2-methoxy-4a-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione (PubChem CID 11524849) has the molecular formula C22H28O5SSi and a molecular weight of 432.61 g/mol. Its IUPAC name is (4aS,8S,8aS)-2-methoxy-4a-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione.

Molecular Properties

Compound Name(4aS,8S,8aS)-2-methoxy-4a-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione
PubChem CID11524849
Molecular FormulaC22H28O5SSi
Molecular Weight432.61 g/mol
Exact Mass432.14
IUPAC Name(4aS,8S,8aS)-2-methoxy-4a-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione
SMILESCOC1=CC(=O)[C@]2(C)CC=C[C@H](O[Si](C)(C)C)[C@]2([S@@](=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C22H28O5SSi/c1-15-9-11-16(12-10-15)28(25)22-19(27-29(4,5)6)8-7-13-21(22,2)18(23)14-17(26-3)20(22)24/h7-12,14,19H,13H2,1-6H3/t19-,21-,22-,28-/m0/s1
InChIKeySQJFLFXVASTFPL-NIJOCRIKSA-N
XLogP3.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aS,8S,8aS)-2-methoxy-4a-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione with MolForge

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Related Compounds

(4aS,8aR)-2-methoxy-4a,6,7-trimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione
CID 11552488
(4aS,8S,8aR)-2-methoxy-4a,8-dimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione
CID 134979551
(4aS,8S,8aR)-2-methoxy-4a,8-dimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-7-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione
CID 134979552
(4aS,8aS)-2-methoxy-4a-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione
CID 134980828
(4aS,8S,8aS)-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 10596446
(4aS,8aR)-2-methoxy-4a,6,7-trimethyl-8a-[(R)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione
CID 23280748
(4aS,8S,8aS)-2-methoxy-4a-methyl-8a-(4-methylphenyl)sulfinyl-8-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione
CID 102254078
(4aS,8aR)-2-methoxy-4a,6,7-trimethyl-8a-(4-methylphenyl)sulfinyl-5,8-dihydronaphthalene-1,4-dione
CID 102254080

Frequently Asked Questions

What is the IUPAC name of (4aS,8S,8aS)-2-methoxy-4a-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione?
The IUPAC name of (4aS,8S,8aS)-2-methoxy-4a-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione (CID 11524849) is (4aS,8S,8aS)-2-methoxy-4a-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione.
What is the SMILES notation for (4aS,8S,8aS)-2-methoxy-4a-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione?
The canonical SMILES for (4aS,8S,8aS)-2-methoxy-4a-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione is COC1=CC(=O)[C@]2(C)CC=C[C@H](O[Si](C)(C)C)[C@]2([S@@](=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of (4aS,8S,8aS)-2-methoxy-4a-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione?
The InChIKey is SQJFLFXVASTFPL-NIJOCRIKSA-N. The full InChI is InChI=1S/C22H28O5SSi/c1-15-9-11-16(12-10-15)28(25)22-19(27-29(4,5)6)8-7-13-21(22,2)18(23)14-17(26-3)20(22)24/h7-12,14,19H,13H2,1-6H3/t19-,21-,22-,28-/m0/s1.
What are the key properties of (4aS,8S,8aS)-2-methoxy-4a-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione?
(4aS,8S,8aS)-2-methoxy-4a-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione has a molecular weight of 432.61 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8S,8aS)-2-methoxy-4a-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione is sourced from PubChem (CID 11524849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).