[8-(3-cyano-3-trimethylsilyloxypropyl)-4a,7-dimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate

C25H41NO3Si — CID 538486

IUPAC[8-(3-cyano-3-trimethylsilyloxypropyl)-4a,7-dimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate
SMILESCC(=O)OC1CCC2(C)C(CCC3C(CCC(C#N)O[Si](C)(C)C)=C(C)CCC32)C1
InChIInChI=1S/C25H41NO3Si/c1-17-7-12-24-23(22(17)11-9-21(16-26)29-30(4,5)6)10-8-19-15-20(28-18(2)27)13-14-25(19,24)3/h19-21,23-24H,7-15H2,1-6H3
InChIKeyIMJJWPJZOHNTNJ-UHFFFAOYSA-N
MW431.69 g/mol
LogP6.38
Rot. Bonds6

About [8-(3-cyano-3-trimethylsilyloxypropyl)-4a,7-dimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate

[8-(3-cyano-3-trimethylsilyloxypropyl)-4a,7-dimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate (PubChem CID 538486) has the molecular formula C25H41NO3Si and a molecular weight of 431.69 g/mol. Its IUPAC name is [8-(3-cyano-3-trimethylsilyloxypropyl)-4a,7-dimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate.

Molecular Properties

Compound Name[8-(3-cyano-3-trimethylsilyloxypropyl)-4a,7-dimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate
PubChem CID538486
Molecular FormulaC25H41NO3Si
Molecular Weight431.69 g/mol
Exact Mass431.29
IUPAC Name[8-(3-cyano-3-trimethylsilyloxypropyl)-4a,7-dimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate
SMILESCC(=O)OC1CCC2(C)C(CCC3C(CCC(C#N)O[Si](C)(C)C)=C(C)CCC32)C1
InChIInChI=1S/C25H41NO3Si/c1-17-7-12-24-23(22(17)11-9-21(16-26)29-30(4,5)6)10-8-19-15-20(28-18(2)27)13-14-25(19,24)3/h19-21,23-24H,7-15H2,1-6H3
InChIKeyIMJJWPJZOHNTNJ-UHFFFAOYSA-N
XLogP6.38
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.69
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-(3-cyano-3-trimethylsilyloxypropyl)-4a,7-dimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate?
The IUPAC name of [8-(3-cyano-3-trimethylsilyloxypropyl)-4a,7-dimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate (CID 538486) is [8-(3-cyano-3-trimethylsilyloxypropyl)-4a,7-dimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate.
What is the SMILES notation for [8-(3-cyano-3-trimethylsilyloxypropyl)-4a,7-dimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate?
The canonical SMILES for [8-(3-cyano-3-trimethylsilyloxypropyl)-4a,7-dimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate is CC(=O)OC1CCC2(C)C(CCC3C(CCC(C#N)O[Si](C)(C)C)=C(C)CCC32)C1.
What is the InChIKey of [8-(3-cyano-3-trimethylsilyloxypropyl)-4a,7-dimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate?
The InChIKey is IMJJWPJZOHNTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO3Si/c1-17-7-12-24-23(22(17)11-9-21(16-26)29-30(4,5)6)10-8-19-15-20(28-18(2)27)13-14-25(19,24)3/h19-21,23-24H,7-15H2,1-6H3.
What are the key properties of [8-(3-cyano-3-trimethylsilyloxypropyl)-4a,7-dimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate?
[8-(3-cyano-3-trimethylsilyloxypropyl)-4a,7-dimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate has a molecular weight of 431.69 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(3-cyano-3-trimethylsilyloxypropyl)-4a,7-dimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate is sourced from PubChem (CID 538486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).