(3aR,4S)-6-methoxy-2,2-dimethyl-2'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one

C14H22O5Si — CID 164935198

IUPAC(3aR,4S)-6-methoxy-2,2-dimethyl-2'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one
SMILESCOC1O[C@@]2(C=C([Si](C)(C)C)C2=O)[C@@H]2OC(C)(C)OC12
InChIInChI=1S/C14H22O5Si/c1-13(2)17-9-11(18-13)14(19-12(9)16-3)7-8(10(14)15)20(4,5)6/h7,9,11-12H,1-6H3/t9?,11-,12?,14-/m1/s1
InChIKeyXBHGFXGEODBWFT-PMZFKZPRSA-N
MW298.41 g/mol
LogP1.63
Rot. Bonds2

About (3aR,4S)-6-methoxy-2,2-dimethyl-2'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one

(3aR,4S)-6-methoxy-2,2-dimethyl-2'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one (PubChem CID 164935198) has the molecular formula C14H22O5Si and a molecular weight of 298.41 g/mol. Its IUPAC name is (3aR,4S)-6-methoxy-2,2-dimethyl-2'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one.

Molecular Properties

Compound Name(3aR,4S)-6-methoxy-2,2-dimethyl-2'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one
PubChem CID164935198
Molecular FormulaC14H22O5Si
Molecular Weight298.41 g/mol
Exact Mass298.12
IUPAC Name(3aR,4S)-6-methoxy-2,2-dimethyl-2'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one
SMILESCOC1O[C@@]2(C=C([Si](C)(C)C)C2=O)[C@@H]2OC(C)(C)OC12
InChIInChI=1S/C14H22O5Si/c1-13(2)17-9-11(18-13)14(19-12(9)16-3)7-8(10(14)15)20(4,5)6/h7,9,11-12H,1-6H3/t9?,11-,12?,14-/m1/s1
InChIKeyXBHGFXGEODBWFT-PMZFKZPRSA-N
XLogP1.63
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3aR,4S)-6-methoxy-2,2-dimethyl-2'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one?
The IUPAC name of (3aR,4S)-6-methoxy-2,2-dimethyl-2'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one (CID 164935198) is (3aR,4S)-6-methoxy-2,2-dimethyl-2'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one.
What is the SMILES notation for (3aR,4S)-6-methoxy-2,2-dimethyl-2'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one?
The canonical SMILES for (3aR,4S)-6-methoxy-2,2-dimethyl-2'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one is COC1O[C@@]2(C=C([Si](C)(C)C)C2=O)[C@@H]2OC(C)(C)OC12.
What is the InChIKey of (3aR,4S)-6-methoxy-2,2-dimethyl-2'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one?
The InChIKey is XBHGFXGEODBWFT-PMZFKZPRSA-N. The full InChI is InChI=1S/C14H22O5Si/c1-13(2)17-9-11(18-13)14(19-12(9)16-3)7-8(10(14)15)20(4,5)6/h7,9,11-12H,1-6H3/t9?,11-,12?,14-/m1/s1.
What are the key properties of (3aR,4S)-6-methoxy-2,2-dimethyl-2'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one?
(3aR,4S)-6-methoxy-2,2-dimethyl-2'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one has a molecular weight of 298.41 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S)-6-methoxy-2,2-dimethyl-2'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one is sourced from PubChem (CID 164935198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).