(1R,4aS)-1-but-3-enoxy-7-trimethylsilyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one

C15H24O3Si — CID 11437465

IUPAC(1R,4aS)-1-but-3-enoxy-7-trimethylsilyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one
SMILESC=CCCO[C@@H]1OCC[C@H]2CC(=O)C([Si](C)(C)C)=C21
InChIInChI=1S/C15H24O3Si/c1-5-6-8-17-15-13-11(7-9-18-15)10-12(16)14(13)19(2,3)4/h5,11,15H,1,6-10H2,2-4H3/t11-,15+/m0/s1
InChIKeyQPCZDWCMJOBMIF-XHDPSFHLSA-N
MW280.44 g/mol
LogP3.09
Rot. Bonds5

About (1R,4aS)-1-but-3-enoxy-7-trimethylsilyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one

(1R,4aS)-1-but-3-enoxy-7-trimethylsilyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one (PubChem CID 11437465) has the molecular formula C15H24O3Si and a molecular weight of 280.44 g/mol. Its IUPAC name is (1R,4aS)-1-but-3-enoxy-7-trimethylsilyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one.

Molecular Properties

Compound Name(1R,4aS)-1-but-3-enoxy-7-trimethylsilyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one
PubChem CID11437465
Molecular FormulaC15H24O3Si
Molecular Weight280.44 g/mol
Exact Mass280.15
IUPAC Name(1R,4aS)-1-but-3-enoxy-7-trimethylsilyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one
SMILESC=CCCO[C@@H]1OCC[C@H]2CC(=O)C([Si](C)(C)C)=C21
InChIInChI=1S/C15H24O3Si/c1-5-6-8-17-15-13-11(7-9-18-15)10-12(16)14(13)19(2,3)4/h5,11,15H,1,6-10H2,2-4H3/t11-,15+/m0/s1
InChIKeyQPCZDWCMJOBMIF-XHDPSFHLSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (1R,4aS)-1-but-3-enoxy-7-trimethylsilyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one?
The IUPAC name of (1R,4aS)-1-but-3-enoxy-7-trimethylsilyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one (CID 11437465) is (1R,4aS)-1-but-3-enoxy-7-trimethylsilyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one.
What is the SMILES notation for (1R,4aS)-1-but-3-enoxy-7-trimethylsilyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one?
The canonical SMILES for (1R,4aS)-1-but-3-enoxy-7-trimethylsilyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one is C=CCCO[C@@H]1OCC[C@H]2CC(=O)C([Si](C)(C)C)=C21.
What is the InChIKey of (1R,4aS)-1-but-3-enoxy-7-trimethylsilyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one?
The InChIKey is QPCZDWCMJOBMIF-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H24O3Si/c1-5-6-8-17-15-13-11(7-9-18-15)10-12(16)14(13)19(2,3)4/h5,11,15H,1,6-10H2,2-4H3/t11-,15+/m0/s1.
What are the key properties of (1R,4aS)-1-but-3-enoxy-7-trimethylsilyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one?
(1R,4aS)-1-but-3-enoxy-7-trimethylsilyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one has a molecular weight of 280.44 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS)-1-but-3-enoxy-7-trimethylsilyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one is sourced from PubChem (CID 11437465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).