(3S,3aS,6aS)-3,3a,6a-trimethyl-3-[(E)-3-trimethylsilylprop-2-enyl]-1,4,5,6-tetrahydropentalen-2-one

C17H30OSi — CID 90482617

IUPAC(3S,3aS,6aS)-3,3a,6a-trimethyl-3-[(E)-3-trimethylsilylprop-2-enyl]-1,4,5,6-tetrahydropentalen-2-one
SMILESC[C@@]12CCC[C@]1(C)[C@](C)(C/C=C/[Si](C)(C)C)C(=O)C2
InChIInChI=1S/C17H30OSi/c1-15-9-7-11-17(15,3)16(2,14(18)13-15)10-8-12-19(4,5)6/h8,12H,7,9-11,13H2,1-6H3/b12-8+/t15-,16+,17-/m0/s1
InChIKeyVBJFVWJVNXXJAP-MMVAEHJNSA-N
MW278.51 g/mol
LogP4.99
Rot. Bonds3

About (3S,3aS,6aS)-3,3a,6a-trimethyl-3-[(E)-3-trimethylsilylprop-2-enyl]-1,4,5,6-tetrahydropentalen-2-one

(3S,3aS,6aS)-3,3a,6a-trimethyl-3-[(E)-3-trimethylsilylprop-2-enyl]-1,4,5,6-tetrahydropentalen-2-one (PubChem CID 90482617) has the molecular formula C17H30OSi and a molecular weight of 278.51 g/mol. Its IUPAC name is (3S,3aS,6aS)-3,3a,6a-trimethyl-3-[(E)-3-trimethylsilylprop-2-enyl]-1,4,5,6-tetrahydropentalen-2-one.

Molecular Properties

Compound Name(3S,3aS,6aS)-3,3a,6a-trimethyl-3-[(E)-3-trimethylsilylprop-2-enyl]-1,4,5,6-tetrahydropentalen-2-one
PubChem CID90482617
Molecular FormulaC17H30OSi
Molecular Weight278.51 g/mol
Exact Mass278.21
IUPAC Name(3S,3aS,6aS)-3,3a,6a-trimethyl-3-[(E)-3-trimethylsilylprop-2-enyl]-1,4,5,6-tetrahydropentalen-2-one
SMILESC[C@@]12CCC[C@]1(C)[C@](C)(C/C=C/[Si](C)(C)C)C(=O)C2
InChIInChI=1S/C17H30OSi/c1-15-9-7-11-17(15,3)16(2,14(18)13-15)10-8-12-19(4,5)6/h8,12H,7,9-11,13H2,1-6H3/b12-8+/t15-,16+,17-/m0/s1
InChIKeyVBJFVWJVNXXJAP-MMVAEHJNSA-N
XLogP4.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.51
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (3S,3aS,6aS)-3,3a,6a-trimethyl-3-[(E)-3-trimethylsilylprop-2-enyl]-1,4,5,6-tetrahydropentalen-2-one?
The IUPAC name of (3S,3aS,6aS)-3,3a,6a-trimethyl-3-[(E)-3-trimethylsilylprop-2-enyl]-1,4,5,6-tetrahydropentalen-2-one (CID 90482617) is (3S,3aS,6aS)-3,3a,6a-trimethyl-3-[(E)-3-trimethylsilylprop-2-enyl]-1,4,5,6-tetrahydropentalen-2-one.
What is the SMILES notation for (3S,3aS,6aS)-3,3a,6a-trimethyl-3-[(E)-3-trimethylsilylprop-2-enyl]-1,4,5,6-tetrahydropentalen-2-one?
The canonical SMILES for (3S,3aS,6aS)-3,3a,6a-trimethyl-3-[(E)-3-trimethylsilylprop-2-enyl]-1,4,5,6-tetrahydropentalen-2-one is C[C@@]12CCC[C@]1(C)[C@](C)(C/C=C/[Si](C)(C)C)C(=O)C2.
What is the InChIKey of (3S,3aS,6aS)-3,3a,6a-trimethyl-3-[(E)-3-trimethylsilylprop-2-enyl]-1,4,5,6-tetrahydropentalen-2-one?
The InChIKey is VBJFVWJVNXXJAP-MMVAEHJNSA-N. The full InChI is InChI=1S/C17H30OSi/c1-15-9-7-11-17(15,3)16(2,14(18)13-15)10-8-12-19(4,5)6/h8,12H,7,9-11,13H2,1-6H3/b12-8+/t15-,16+,17-/m0/s1.
What are the key properties of (3S,3aS,6aS)-3,3a,6a-trimethyl-3-[(E)-3-trimethylsilylprop-2-enyl]-1,4,5,6-tetrahydropentalen-2-one?
(3S,3aS,6aS)-3,3a,6a-trimethyl-3-[(E)-3-trimethylsilylprop-2-enyl]-1,4,5,6-tetrahydropentalen-2-one has a molecular weight of 278.51 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-3,3a,6a-trimethyl-3-[(E)-3-trimethylsilylprop-2-enyl]-1,4,5,6-tetrahydropentalen-2-one is sourced from PubChem (CID 90482617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).