(E)-1-[(1'R,2'R,3'aR,6'aS)-2'-trimethylsilyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-one

C21H36O4Si — CID 15673829

IUPAC(E)-1-[(1'R,2'R,3'aR,6'aS)-2'-trimethylsilyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-one
SMILESCCCCCC(=O)/C=C/[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1O[Si](C)(C)C)OCCO3
InChIInChI=1S/C21H36O4Si/c1-5-6-7-8-17(22)9-10-18-19-15-21(23-11-12-24-21)14-16(19)13-20(18)25-26(2,3)4/h9-10,16,18-20H,5-8,11-15H2,1-4H3/b10-9+/t16-,18-,19+,20-/m1/s1
InChIKeyJGABTOWYYDYYMX-KCZXZOFWSA-N
MW380.60 g/mol
LogP4.70
Rot. Bonds8

About (E)-1-[(1'R,2'R,3'aR,6'aS)-2'-trimethylsilyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-one

(E)-1-[(1'R,2'R,3'aR,6'aS)-2'-trimethylsilyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-one (PubChem CID 15673829) has the molecular formula C21H36O4Si and a molecular weight of 380.60 g/mol. Its IUPAC name is (E)-1-[(1'R,2'R,3'aR,6'aS)-2'-trimethylsilyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-one.

Molecular Properties

Compound Name(E)-1-[(1'R,2'R,3'aR,6'aS)-2'-trimethylsilyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-one
PubChem CID15673829
Molecular FormulaC21H36O4Si
Molecular Weight380.60 g/mol
Exact Mass380.24
IUPAC Name(E)-1-[(1'R,2'R,3'aR,6'aS)-2'-trimethylsilyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-one
SMILESCCCCCC(=O)/C=C/[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1O[Si](C)(C)C)OCCO3
InChIInChI=1S/C21H36O4Si/c1-5-6-7-8-17(22)9-10-18-19-15-21(23-11-12-24-21)14-16(19)13-20(18)25-26(2,3)4/h9-10,16,18-20H,5-8,11-15H2,1-4H3/b10-9+/t16-,18-,19+,20-/m1/s1
InChIKeyJGABTOWYYDYYMX-KCZXZOFWSA-N
XLogP4.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.60
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(1'R,2'R,3'aR,6'aS)-2'-trimethylsilyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1'R,2'R,3'aR,6'aS)-2'-trimethylsilyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-one?
The IUPAC name of (E)-1-[(1'R,2'R,3'aR,6'aS)-2'-trimethylsilyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-one (CID 15673829) is (E)-1-[(1'R,2'R,3'aR,6'aS)-2'-trimethylsilyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-one.
What is the SMILES notation for (E)-1-[(1'R,2'R,3'aR,6'aS)-2'-trimethylsilyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-one?
The canonical SMILES for (E)-1-[(1'R,2'R,3'aR,6'aS)-2'-trimethylsilyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-one is CCCCCC(=O)/C=C/[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1O[Si](C)(C)C)OCCO3.
What is the InChIKey of (E)-1-[(1'R,2'R,3'aR,6'aS)-2'-trimethylsilyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-one?
The InChIKey is JGABTOWYYDYYMX-KCZXZOFWSA-N. The full InChI is InChI=1S/C21H36O4Si/c1-5-6-7-8-17(22)9-10-18-19-15-21(23-11-12-24-21)14-16(19)13-20(18)25-26(2,3)4/h9-10,16,18-20H,5-8,11-15H2,1-4H3/b10-9+/t16-,18-,19+,20-/m1/s1.
What are the key properties of (E)-1-[(1'R,2'R,3'aR,6'aS)-2'-trimethylsilyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-one?
(E)-1-[(1'R,2'R,3'aR,6'aS)-2'-trimethylsilyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-one has a molecular weight of 380.60 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1'R,2'R,3'aR,6'aS)-2'-trimethylsilyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-one is sourced from PubChem (CID 15673829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).