(1S,4aR,4bR,8aR,10aS)-6,9-dimethyl-1-triethylsilyloxy-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione

C22H32O3Si — CID 164932609

IUPAC(1S,4aR,4bR,8aR,10aS)-6,9-dimethyl-1-triethylsilyloxy-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione
SMILESCC[Si](CC)(CC)O[C@H]1C=CC(=O)[C@@H]2[C@@H]1C=C(C)[C@@H]1CC=C(C)C(=O)[C@@H]21
InChIInChI=1S/C22H32O3Si/c1-6-26(7-2,8-3)25-19-12-11-18(23)20-17(19)13-15(5)16-10-9-14(4)22(24)21(16)20/h9,11-13,16-17,19-21H,6-8,10H2,1-5H3/t16-,17+,19-,20-,21+/m0/s1
InChIKeyAIEVIOBQYKOPGL-YZUZWNONSA-N
MW372.58 g/mol
LogP4.86
Rot. Bonds5

About (1S,4aR,4bR,8aR,10aS)-6,9-dimethyl-1-triethylsilyloxy-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione

(1S,4aR,4bR,8aR,10aS)-6,9-dimethyl-1-triethylsilyloxy-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione (PubChem CID 164932609) has the molecular formula C22H32O3Si and a molecular weight of 372.58 g/mol. Its IUPAC name is (1S,4aR,4bR,8aR,10aS)-6,9-dimethyl-1-triethylsilyloxy-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione.

Molecular Properties

Compound Name(1S,4aR,4bR,8aR,10aS)-6,9-dimethyl-1-triethylsilyloxy-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione
PubChem CID164932609
Molecular FormulaC22H32O3Si
Molecular Weight372.58 g/mol
Exact Mass372.21
IUPAC Name(1S,4aR,4bR,8aR,10aS)-6,9-dimethyl-1-triethylsilyloxy-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione
SMILESCC[Si](CC)(CC)O[C@H]1C=CC(=O)[C@@H]2[C@@H]1C=C(C)[C@@H]1CC=C(C)C(=O)[C@@H]21
InChIInChI=1S/C22H32O3Si/c1-6-26(7-2,8-3)25-19-12-11-18(23)20-17(19)13-15(5)16-10-9-14(4)22(24)21(16)20/h9,11-13,16-17,19-21H,6-8,10H2,1-5H3/t16-,17+,19-,20-,21+/m0/s1
InChIKeyAIEVIOBQYKOPGL-YZUZWNONSA-N
XLogP4.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.58
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4aR,4bR,8aR,10aS)-6,9-dimethyl-1-triethylsilyloxy-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4aR,4bR,8aR,10aS)-6,9-dimethyl-1-triethylsilyloxy-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione?
The IUPAC name of (1S,4aR,4bR,8aR,10aS)-6,9-dimethyl-1-triethylsilyloxy-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione (CID 164932609) is (1S,4aR,4bR,8aR,10aS)-6,9-dimethyl-1-triethylsilyloxy-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione.
What is the SMILES notation for (1S,4aR,4bR,8aR,10aS)-6,9-dimethyl-1-triethylsilyloxy-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione?
The canonical SMILES for (1S,4aR,4bR,8aR,10aS)-6,9-dimethyl-1-triethylsilyloxy-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione is CC[Si](CC)(CC)O[C@H]1C=CC(=O)[C@@H]2[C@@H]1C=C(C)[C@@H]1CC=C(C)C(=O)[C@@H]21.
What is the InChIKey of (1S,4aR,4bR,8aR,10aS)-6,9-dimethyl-1-triethylsilyloxy-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione?
The InChIKey is AIEVIOBQYKOPGL-YZUZWNONSA-N. The full InChI is InChI=1S/C22H32O3Si/c1-6-26(7-2,8-3)25-19-12-11-18(23)20-17(19)13-15(5)16-10-9-14(4)22(24)21(16)20/h9,11-13,16-17,19-21H,6-8,10H2,1-5H3/t16-,17+,19-,20-,21+/m0/s1.
What are the key properties of (1S,4aR,4bR,8aR,10aS)-6,9-dimethyl-1-triethylsilyloxy-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione?
(1S,4aR,4bR,8aR,10aS)-6,9-dimethyl-1-triethylsilyloxy-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione has a molecular weight of 372.58 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,4bR,8aR,10aS)-6,9-dimethyl-1-triethylsilyloxy-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione is sourced from PubChem (CID 164932609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).