(3aR,7aR)-7,7-dimethyl-3a-[(1E,3E)-4-trimethylsilylbuta-1,3-dienyl]-4,5,6,7a-tetrahydro-3H-2-benzofuran-1-one

C17H28O2Si — CID 134948532

IUPAC(3aR,7aR)-7,7-dimethyl-3a-[(1E,3E)-4-trimethylsilylbuta-1,3-dienyl]-4,5,6,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCC1(C)CCC[C@]2(/C=C/C=C/[Si](C)(C)C)COC(=O)[C@H]12
InChIInChI=1S/C17H28O2Si/c1-16(2)9-8-11-17(13-19-15(18)14(16)17)10-6-7-12-20(3,4)5/h6-7,10,12,14H,8-9,11,13H2,1-5H3/b10-6+,12-7+/t14-,17-/m1/s1
InChIKeyPZUOGLMPDRQCES-MFTSKPHTSA-N
MW292.50 g/mol
LogP4.35
Rot. Bonds3

About (3aR,7aR)-7,7-dimethyl-3a-[(1E,3E)-4-trimethylsilylbuta-1,3-dienyl]-4,5,6,7a-tetrahydro-3H-2-benzofuran-1-one

(3aR,7aR)-7,7-dimethyl-3a-[(1E,3E)-4-trimethylsilylbuta-1,3-dienyl]-4,5,6,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 134948532) has the molecular formula C17H28O2Si and a molecular weight of 292.50 g/mol. Its IUPAC name is (3aR,7aR)-7,7-dimethyl-3a-[(1E,3E)-4-trimethylsilylbuta-1,3-dienyl]-4,5,6,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aR,7aR)-7,7-dimethyl-3a-[(1E,3E)-4-trimethylsilylbuta-1,3-dienyl]-4,5,6,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID134948532
Molecular FormulaC17H28O2Si
Molecular Weight292.50 g/mol
Exact Mass292.19
IUPAC Name(3aR,7aR)-7,7-dimethyl-3a-[(1E,3E)-4-trimethylsilylbuta-1,3-dienyl]-4,5,6,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCC1(C)CCC[C@]2(/C=C/C=C/[Si](C)(C)C)COC(=O)[C@H]12
InChIInChI=1S/C17H28O2Si/c1-16(2)9-8-11-17(13-19-15(18)14(16)17)10-6-7-12-20(3,4)5/h6-7,10,12,14H,8-9,11,13H2,1-5H3/b10-6+,12-7+/t14-,17-/m1/s1
InChIKeyPZUOGLMPDRQCES-MFTSKPHTSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.50
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3aR,7aR)-7,7-dimethyl-3a-[(1E,3E)-4-trimethylsilylbuta-1,3-dienyl]-4,5,6,7a-tetrahydro-3H-2-benzofuran-1-one with MolForge

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Related Compounds

(3S,3aR,7S,7aR)-3-but-3-en-2-yl-4-ethenyl-7-trimethylsilyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
CID 135016355
(3aS,7Z,7aS)-7-ethylidene-6-[(1R)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1-one
CID 162992325
(3aR,4R,7aS)-4-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 59975471
(3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one
CID 139609239
(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one
CID 139609243
7a-dec-1-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
CID 139673390
(3S,3aR,7S,7aR)-3-[(2S)-but-3-en-2-yl]-4-ethenyl-7-trimethylsilyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
CID 12162610
(3aR,7Z,7aR)-7-ethylidene-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1-one
CID 14731353
7-Ethylidene-6-(1,3,3-trimethylcyclohexyl)-3,3a,4,7a-tetrahydro-2-benzofuran-1-one
CID 72738631
(3aS,7aR)-6-trimethylsilylspiro[3a,7a-dihydro-1-benzofuran-3,1'-cyclohexane]-2-one
CID 101424369
4-Ethylidene-5-(1,3,3-trimethylcyclohexyl)-3,3a,7,7a-tetrahydro-2-benzofuran-1-one
CID 163109821
(3aR,4Z,7aR)-4-ethylidene-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,7,7a-tetrahydro-2-benzofuran-1-one
CID 163109822

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-7,7-dimethyl-3a-[(1E,3E)-4-trimethylsilylbuta-1,3-dienyl]-4,5,6,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3aR,7aR)-7,7-dimethyl-3a-[(1E,3E)-4-trimethylsilylbuta-1,3-dienyl]-4,5,6,7a-tetrahydro-3H-2-benzofuran-1-one (CID 134948532) is (3aR,7aR)-7,7-dimethyl-3a-[(1E,3E)-4-trimethylsilylbuta-1,3-dienyl]-4,5,6,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3aR,7aR)-7,7-dimethyl-3a-[(1E,3E)-4-trimethylsilylbuta-1,3-dienyl]-4,5,6,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3aR,7aR)-7,7-dimethyl-3a-[(1E,3E)-4-trimethylsilylbuta-1,3-dienyl]-4,5,6,7a-tetrahydro-3H-2-benzofuran-1-one is CC1(C)CCC[C@]2(/C=C/C=C/[Si](C)(C)C)COC(=O)[C@H]12.
What is the InChIKey of (3aR,7aR)-7,7-dimethyl-3a-[(1E,3E)-4-trimethylsilylbuta-1,3-dienyl]-4,5,6,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is PZUOGLMPDRQCES-MFTSKPHTSA-N. The full InChI is InChI=1S/C17H28O2Si/c1-16(2)9-8-11-17(13-19-15(18)14(16)17)10-6-7-12-20(3,4)5/h6-7,10,12,14H,8-9,11,13H2,1-5H3/b10-6+,12-7+/t14-,17-/m1/s1.
What are the key properties of (3aR,7aR)-7,7-dimethyl-3a-[(1E,3E)-4-trimethylsilylbuta-1,3-dienyl]-4,5,6,7a-tetrahydro-3H-2-benzofuran-1-one?
(3aR,7aR)-7,7-dimethyl-3a-[(1E,3E)-4-trimethylsilylbuta-1,3-dienyl]-4,5,6,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 292.50 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-7,7-dimethyl-3a-[(1E,3E)-4-trimethylsilylbuta-1,3-dienyl]-4,5,6,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 134948532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).