(3R,6S,6aS)-3-[(E)-but-2-enoxy]-6-methyl-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one

C15H24O3Si — CID 11403259

IUPAC(3R,6S,6aS)-3-[(E)-but-2-enoxy]-6-methyl-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESC/C=C/CO[C@@H]1OC[C@@H]2C1=C([Si](C)(C)C)C(=O)[C@H]2C
InChIInChI=1S/C15H24O3Si/c1-6-7-8-17-15-12-11(9-18-15)10(2)13(16)14(12)19(3,4)5/h6-7,10-11,15H,8-9H2,1-5H3/b7-6+/t10-,11-,15+/m0/s1
InChIKeyHRBODIZKEKXIOO-ZKCBESQMSA-N
MW280.44 g/mol
LogP2.94
Rot. Bonds4

About (3R,6S,6aS)-3-[(E)-but-2-enoxy]-6-methyl-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one

(3R,6S,6aS)-3-[(E)-but-2-enoxy]-6-methyl-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one (PubChem CID 11403259) has the molecular formula C15H24O3Si and a molecular weight of 280.44 g/mol. Its IUPAC name is (3R,6S,6aS)-3-[(E)-but-2-enoxy]-6-methyl-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one.

Molecular Properties

Compound Name(3R,6S,6aS)-3-[(E)-but-2-enoxy]-6-methyl-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
PubChem CID11403259
Molecular FormulaC15H24O3Si
Molecular Weight280.44 g/mol
Exact Mass280.15
IUPAC Name(3R,6S,6aS)-3-[(E)-but-2-enoxy]-6-methyl-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESC/C=C/CO[C@@H]1OC[C@@H]2C1=C([Si](C)(C)C)C(=O)[C@H]2C
InChIInChI=1S/C15H24O3Si/c1-6-7-8-17-15-12-11(9-18-15)10(2)13(16)14(12)19(3,4)5/h6-7,10-11,15H,8-9H2,1-5H3/b7-6+/t10-,11-,15+/m0/s1
InChIKeyHRBODIZKEKXIOO-ZKCBESQMSA-N
XLogP2.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (3R,6S,6aS)-3-[(E)-but-2-enoxy]-6-methyl-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The IUPAC name of (3R,6S,6aS)-3-[(E)-but-2-enoxy]-6-methyl-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one (CID 11403259) is (3R,6S,6aS)-3-[(E)-but-2-enoxy]-6-methyl-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one.
What is the SMILES notation for (3R,6S,6aS)-3-[(E)-but-2-enoxy]-6-methyl-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The canonical SMILES for (3R,6S,6aS)-3-[(E)-but-2-enoxy]-6-methyl-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one is C/C=C/CO[C@@H]1OC[C@@H]2C1=C([Si](C)(C)C)C(=O)[C@H]2C.
What is the InChIKey of (3R,6S,6aS)-3-[(E)-but-2-enoxy]-6-methyl-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The InChIKey is HRBODIZKEKXIOO-ZKCBESQMSA-N. The full InChI is InChI=1S/C15H24O3Si/c1-6-7-8-17-15-12-11(9-18-15)10(2)13(16)14(12)19(3,4)5/h6-7,10-11,15H,8-9H2,1-5H3/b7-6+/t10-,11-,15+/m0/s1.
What are the key properties of (3R,6S,6aS)-3-[(E)-but-2-enoxy]-6-methyl-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
(3R,6S,6aS)-3-[(E)-but-2-enoxy]-6-methyl-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one has a molecular weight of 280.44 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,6aS)-3-[(E)-but-2-enoxy]-6-methyl-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one is sourced from PubChem (CID 11403259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).