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

C15H24O5Si — CID 164935080

IUPAC(3aR,4S)-6-methoxy-2,2,3'-trimethyl-2'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one
SMILESCOC1O[C@]2(C(=O)C([Si](C)(C)C)=C2C)[C@@H]2OC(C)(C)OC12
InChIInChI=1S/C15H24O5Si/c1-8-10(21(5,6)7)11(16)15(8)12-9(13(17-4)20-15)18-14(2,3)19-12/h9,12-13H,1-7H3/t9?,12-,13?,15-/m1/s1
InChIKeyVDKYONXAEMYDFD-QTPGZYCLSA-N
MW312.44 g/mol
LogP2.02
Rot. Bonds2

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

(3aR,4S)-6-methoxy-2,2,3'-trimethyl-2'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one (PubChem CID 164935080) has the molecular formula C15H24O5Si and a molecular weight of 312.44 g/mol. Its IUPAC name is (3aR,4S)-6-methoxy-2,2,3'-trimethyl-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-2,2,3'-trimethyl-2'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one
PubChem CID164935080
Molecular FormulaC15H24O5Si
Molecular Weight312.44 g/mol
Exact Mass312.14
IUPAC Name(3aR,4S)-6-methoxy-2,2,3'-trimethyl-2'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one
SMILESCOC1O[C@]2(C(=O)C([Si](C)(C)C)=C2C)[C@@H]2OC(C)(C)OC12
InChIInChI=1S/C15H24O5Si/c1-8-10(21(5,6)7)11(16)15(8)12-9(13(17-4)20-15)18-14(2,3)19-12/h9,12-13H,1-7H3/t9?,12-,13?,15-/m1/s1
InChIKeyVDKYONXAEMYDFD-QTPGZYCLSA-N
XLogP2.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.02
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-2,2,3'-trimethyl-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-2,2,3'-trimethyl-2'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one (CID 164935080) is (3aR,4S)-6-methoxy-2,2,3'-trimethyl-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-2,2,3'-trimethyl-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-2,2,3'-trimethyl-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(=O)C([Si](C)(C)C)=C2C)[C@@H]2OC(C)(C)OC12.
What is the InChIKey of (3aR,4S)-6-methoxy-2,2,3'-trimethyl-2'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one?
The InChIKey is VDKYONXAEMYDFD-QTPGZYCLSA-N. The full InChI is InChI=1S/C15H24O5Si/c1-8-10(21(5,6)7)11(16)15(8)12-9(13(17-4)20-15)18-14(2,3)19-12/h9,12-13H,1-7H3/t9?,12-,13?,15-/m1/s1.
What are the key properties of (3aR,4S)-6-methoxy-2,2,3'-trimethyl-2'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one?
(3aR,4S)-6-methoxy-2,2,3'-trimethyl-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 312.44 g/mol, XLogP of 2.02, 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-2,2,3'-trimethyl-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 164935080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).