(3S,3aR,7S,7aR)-3-but-3-en-2-yl-4-ethenyl-7-trimethylsilyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one

C17H26O2Si — CID 135016355

IUPAC(3S,3aR,7S,7aR)-3-but-3-en-2-yl-4-ethenyl-7-trimethylsilyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
SMILESC=CC1=CC[C@H]([Si](C)(C)C)[C@@H]2OC(=O)[C@@H](C(C)C=C)[C@H]12
InChIInChI=1S/C17H26O2Si/c1-7-11(3)14-15-12(8-2)9-10-13(20(4,5)6)16(15)19-17(14)18/h7-9,11,13-16H,1-2,10H2,3-6H3/t11?,13-,14-,15-,16-/m0/s1
InChIKeyWILQJIZNHINWMX-CSBJFYKXSA-N
MW290.48 g/mol
LogP4.19
Rot. Bonds4

About (3S,3aR,7S,7aR)-3-but-3-en-2-yl-4-ethenyl-7-trimethylsilyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one

(3S,3aR,7S,7aR)-3-but-3-en-2-yl-4-ethenyl-7-trimethylsilyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one (PubChem CID 135016355) has the molecular formula C17H26O2Si and a molecular weight of 290.48 g/mol. Its IUPAC name is (3S,3aR,7S,7aR)-3-but-3-en-2-yl-4-ethenyl-7-trimethylsilyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aR,7S,7aR)-3-but-3-en-2-yl-4-ethenyl-7-trimethylsilyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
PubChem CID135016355
Molecular FormulaC17H26O2Si
Molecular Weight290.48 g/mol
Exact Mass290.17
IUPAC Name(3S,3aR,7S,7aR)-3-but-3-en-2-yl-4-ethenyl-7-trimethylsilyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
SMILESC=CC1=CC[C@H]([Si](C)(C)C)[C@@H]2OC(=O)[C@@H](C(C)C=C)[C@H]12
InChIInChI=1S/C17H26O2Si/c1-7-11(3)14-15-12(8-2)9-10-13(20(4,5)6)16(15)19-17(14)18/h7-9,11,13-16H,1-2,10H2,3-6H3/t11?,13-,14-,15-,16-/m0/s1
InChIKeyWILQJIZNHINWMX-CSBJFYKXSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Cnidilide
CID 160710
[(Z)-[(1S,3Z,5E,8S,11R)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-9-oxabicyclo[6.2.1]undeca-3,5-dien-2-ylidene]methyl] acetate
CID 163012402
(3S,3aR,7S,8aS)-6-ethenyl-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 11424298
(3Z,3aS,7S,7aR)-4-ethenyl-3-ethylidene-7-trimethylsilyl-3a,6,7,7a-tetrahydro-1-benzofuran-2-one
CID 12162609
(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
(3S,3aR,7aS)-5-ethyl-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 134979523
(3S,3aR,7R,7aS)-5-ethyl-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 134980722
Dihydro-5-[[4-(1-methylethyl)-1-cyclohexen-1-YL]methyl]furan-2(3H)-one
CID 3023978
ethyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5-tetrahydro-1H-inden-4-yl]-2,2-difluoroacetate
CID 162591066
3-butyl-3a,4,7,7a-tetrahydro-3H-isobenzofuran-1-one
CID 121015509
(3S,3aS,7aS)-3,5-dimethyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
CID 11084246
(3aR,7aR)-3-trimethylsilyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one
CID 21677060

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7S,7aR)-3-but-3-en-2-yl-4-ethenyl-7-trimethylsilyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one?
The IUPAC name of (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) is (3S,3aR,7S,7aR)-3-but-3-en-2-yl-4-ethenyl-7-trimethylsilyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3S,3aR,7S,7aR)-3-but-3-en-2-yl-4-ethenyl-7-trimethylsilyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3S,3aR,7S,7aR)-3-but-3-en-2-yl-4-ethenyl-7-trimethylsilyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one is C=CC1=CC[C@H]([Si](C)(C)C)[C@@H]2OC(=O)[C@@H](C(C)C=C)[C@H]12.
What is the InChIKey of (3S,3aR,7S,7aR)-3-but-3-en-2-yl-4-ethenyl-7-trimethylsilyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one?
The InChIKey is WILQJIZNHINWMX-CSBJFYKXSA-N. The full InChI is InChI=1S/C17H26O2Si/c1-7-11(3)14-15-12(8-2)9-10-13(20(4,5)6)16(15)19-17(14)18/h7-9,11,13-16H,1-2,10H2,3-6H3/t11?,13-,14-,15-,16-/m0/s1.
What are the key properties of (3S,3aR,7S,7aR)-3-but-3-en-2-yl-4-ethenyl-7-trimethylsilyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one?
(3S,3aR,7S,7aR)-3-but-3-en-2-yl-4-ethenyl-7-trimethylsilyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one has a molecular weight of 290.48 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7S,7aR)-3-but-3-en-2-yl-4-ethenyl-7-trimethylsilyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 135016355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).