(4aS,4bS,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,10a-dimethyl-4b,5,6,7,8,10-hexahydro-4aH-phenanthrene-1,4-dione

C22H34O3Si — CID 102036595

IUPAC(4aS,4bS,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,10a-dimethyl-4b,5,6,7,8,10-hexahydro-4aH-phenanthrene-1,4-dione
SMILESCC1=CC(=O)[C@H]2[C@@H]3CCCCC3=C(O[Si](C)(C)C(C)(C)C)C[C@]2(C)C1=O
InChIInChI=1S/C22H34O3Si/c1-14-12-17(23)19-16-11-9-8-10-15(16)18(13-22(19,5)20(14)24)25-26(6,7)21(2,3)4/h12,16,19H,8-11,13H2,1-7H3/t16-,19-,22+/m1/s1
InChIKeyACUJYPHBDRTREF-PERKRYKHSA-N
MW374.60 g/mol
LogP5.58
Rot. Bonds2

About (4aS,4bS,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,10a-dimethyl-4b,5,6,7,8,10-hexahydro-4aH-phenanthrene-1,4-dione

(4aS,4bS,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,10a-dimethyl-4b,5,6,7,8,10-hexahydro-4aH-phenanthrene-1,4-dione (PubChem CID 102036595) has the molecular formula C22H34O3Si and a molecular weight of 374.60 g/mol. Its IUPAC name is (4aS,4bS,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,10a-dimethyl-4b,5,6,7,8,10-hexahydro-4aH-phenanthrene-1,4-dione.

Molecular Properties

Compound Name(4aS,4bS,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,10a-dimethyl-4b,5,6,7,8,10-hexahydro-4aH-phenanthrene-1,4-dione
PubChem CID102036595
Molecular FormulaC22H34O3Si
Molecular Weight374.60 g/mol
Exact Mass374.23
IUPAC Name(4aS,4bS,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,10a-dimethyl-4b,5,6,7,8,10-hexahydro-4aH-phenanthrene-1,4-dione
SMILESCC1=CC(=O)[C@H]2[C@@H]3CCCCC3=C(O[Si](C)(C)C(C)(C)C)C[C@]2(C)C1=O
InChIInChI=1S/C22H34O3Si/c1-14-12-17(23)19-16-11-9-8-10-15(16)18(13-22(19,5)20(14)24)25-26(6,7)21(2,3)4/h12,16,19H,8-11,13H2,1-7H3/t16-,19-,22+/m1/s1
InChIKeyACUJYPHBDRTREF-PERKRYKHSA-N
XLogP5.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.60
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aS,4bS,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,10a-dimethyl-4b,5,6,7,8,10-hexahydro-4aH-phenanthrene-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,4bS,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,10a-dimethyl-4b,5,6,7,8,10-hexahydro-4aH-phenanthrene-1,4-dione?
The IUPAC name of (4aS,4bS,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,10a-dimethyl-4b,5,6,7,8,10-hexahydro-4aH-phenanthrene-1,4-dione (CID 102036595) is (4aS,4bS,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,10a-dimethyl-4b,5,6,7,8,10-hexahydro-4aH-phenanthrene-1,4-dione.
What is the SMILES notation for (4aS,4bS,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,10a-dimethyl-4b,5,6,7,8,10-hexahydro-4aH-phenanthrene-1,4-dione?
The canonical SMILES for (4aS,4bS,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,10a-dimethyl-4b,5,6,7,8,10-hexahydro-4aH-phenanthrene-1,4-dione is CC1=CC(=O)[C@H]2[C@@H]3CCCCC3=C(O[Si](C)(C)C(C)(C)C)C[C@]2(C)C1=O.
What is the InChIKey of (4aS,4bS,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,10a-dimethyl-4b,5,6,7,8,10-hexahydro-4aH-phenanthrene-1,4-dione?
The InChIKey is ACUJYPHBDRTREF-PERKRYKHSA-N. The full InChI is InChI=1S/C22H34O3Si/c1-14-12-17(23)19-16-11-9-8-10-15(16)18(13-22(19,5)20(14)24)25-26(6,7)21(2,3)4/h12,16,19H,8-11,13H2,1-7H3/t16-,19-,22+/m1/s1.
What are the key properties of (4aS,4bS,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,10a-dimethyl-4b,5,6,7,8,10-hexahydro-4aH-phenanthrene-1,4-dione?
(4aS,4bS,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,10a-dimethyl-4b,5,6,7,8,10-hexahydro-4aH-phenanthrene-1,4-dione has a molecular weight of 374.60 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bS,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,10a-dimethyl-4b,5,6,7,8,10-hexahydro-4aH-phenanthrene-1,4-dione is sourced from PubChem (CID 102036595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).