1'-methyl-3'-trimethylsilylspiro[1,3-dioxolane-2,8'-1,4,5,6,6a,7,9,10-octahydrobenzo[e]azulene]-2'-one

C20H30O3Si — CID 102410370

IUPAC1'-methyl-3'-trimethylsilylspiro[1,3-dioxolane-2,8'-1,4,5,6,6a,7,9,10-octahydrobenzo[e]azulene]-2'-one
SMILESCC1C(=O)C([Si](C)(C)C)=C2CCCC3CC4(CCC3=C21)OCCO4
InChIInChI=1S/C20H30O3Si/c1-13-17-15-8-9-20(22-10-11-23-20)12-14(15)6-5-7-16(17)19(18(13)21)24(2,3)4/h13-14H,5-12H2,1-4H3
InChIKeyYTADXYABUSEDAX-UHFFFAOYSA-N
MW346.54 g/mol
LogP4.40
Rot. Bonds1

About 1'-methyl-3'-trimethylsilylspiro[1,3-dioxolane-2,8'-1,4,5,6,6a,7,9,10-octahydrobenzo[e]azulene]-2'-one

1'-methyl-3'-trimethylsilylspiro[1,3-dioxolane-2,8'-1,4,5,6,6a,7,9,10-octahydrobenzo[e]azulene]-2'-one (PubChem CID 102410370) has the molecular formula C20H30O3Si and a molecular weight of 346.54 g/mol. Its IUPAC name is 1'-methyl-3'-trimethylsilylspiro[1,3-dioxolane-2,8'-1,4,5,6,6a,7,9,10-octahydrobenzo[e]azulene]-2'-one.

Molecular Properties

Compound Name1'-methyl-3'-trimethylsilylspiro[1,3-dioxolane-2,8'-1,4,5,6,6a,7,9,10-octahydrobenzo[e]azulene]-2'-one
PubChem CID102410370
Molecular FormulaC20H30O3Si
Molecular Weight346.54 g/mol
Exact Mass346.20
IUPAC Name1'-methyl-3'-trimethylsilylspiro[1,3-dioxolane-2,8'-1,4,5,6,6a,7,9,10-octahydrobenzo[e]azulene]-2'-one
SMILESCC1C(=O)C([Si](C)(C)C)=C2CCCC3CC4(CCC3=C21)OCCO4
InChIInChI=1S/C20H30O3Si/c1-13-17-15-8-9-20(22-10-11-23-20)12-14(15)6-5-7-16(17)19(18(13)21)24(2,3)4/h13-14H,5-12H2,1-4H3
InChIKeyYTADXYABUSEDAX-UHFFFAOYSA-N
XLogP4.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.54
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-methyl-3'-trimethylsilylspiro[1,3-dioxolane-2,8'-1,4,5,6,6a,7,9,10-octahydrobenzo[e]azulene]-2'-one?
The IUPAC name of 1'-methyl-3'-trimethylsilylspiro[1,3-dioxolane-2,8'-1,4,5,6,6a,7,9,10-octahydrobenzo[e]azulene]-2'-one (CID 102410370) is 1'-methyl-3'-trimethylsilylspiro[1,3-dioxolane-2,8'-1,4,5,6,6a,7,9,10-octahydrobenzo[e]azulene]-2'-one.
What is the SMILES notation for 1'-methyl-3'-trimethylsilylspiro[1,3-dioxolane-2,8'-1,4,5,6,6a,7,9,10-octahydrobenzo[e]azulene]-2'-one?
The canonical SMILES for 1'-methyl-3'-trimethylsilylspiro[1,3-dioxolane-2,8'-1,4,5,6,6a,7,9,10-octahydrobenzo[e]azulene]-2'-one is CC1C(=O)C([Si](C)(C)C)=C2CCCC3CC4(CCC3=C21)OCCO4.
What is the InChIKey of 1'-methyl-3'-trimethylsilylspiro[1,3-dioxolane-2,8'-1,4,5,6,6a,7,9,10-octahydrobenzo[e]azulene]-2'-one?
The InChIKey is YTADXYABUSEDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3Si/c1-13-17-15-8-9-20(22-10-11-23-20)12-14(15)6-5-7-16(17)19(18(13)21)24(2,3)4/h13-14H,5-12H2,1-4H3.
What are the key properties of 1'-methyl-3'-trimethylsilylspiro[1,3-dioxolane-2,8'-1,4,5,6,6a,7,9,10-octahydrobenzo[e]azulene]-2'-one?
1'-methyl-3'-trimethylsilylspiro[1,3-dioxolane-2,8'-1,4,5,6,6a,7,9,10-octahydrobenzo[e]azulene]-2'-one has a molecular weight of 346.54 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methyl-3'-trimethylsilylspiro[1,3-dioxolane-2,8'-1,4,5,6,6a,7,9,10-octahydrobenzo[e]azulene]-2'-one is sourced from PubChem (CID 102410370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).