(3aS,7aR)-6-trimethylsilylspiro[3a,7a-dihydro-1-benzofuran-3,1'-cyclohexane]-2-one

C16H24O2Si — CID 101424369

IUPAC(3aS,7aR)-6-trimethylsilylspiro[3a,7a-dihydro-1-benzofuran-3,1'-cyclohexane]-2-one
SMILESC[Si](C)(C)C1=C[C@@H]2OC(=O)C3(CCCCC3)[C@@H]2C=C1
InChIInChI=1S/C16H24O2Si/c1-19(2,3)12-7-8-13-14(11-12)18-15(17)16(13)9-5-4-6-10-16/h7-8,11,13-14H,4-6,9-10H2,1-3H3/t13-,14+/m1/s1
InChIKeyNGKNWNJNGFOLIE-KGLIPLIRSA-N
MW276.45 g/mol
LogP3.85
Rot. Bonds1

About (3aS,7aR)-6-trimethylsilylspiro[3a,7a-dihydro-1-benzofuran-3,1'-cyclohexane]-2-one

(3aS,7aR)-6-trimethylsilylspiro[3a,7a-dihydro-1-benzofuran-3,1'-cyclohexane]-2-one (PubChem CID 101424369) has the molecular formula C16H24O2Si and a molecular weight of 276.45 g/mol. Its IUPAC name is (3aS,7aR)-6-trimethylsilylspiro[3a,7a-dihydro-1-benzofuran-3,1'-cyclohexane]-2-one.

Molecular Properties

Compound Name(3aS,7aR)-6-trimethylsilylspiro[3a,7a-dihydro-1-benzofuran-3,1'-cyclohexane]-2-one
PubChem CID101424369
Molecular FormulaC16H24O2Si
Molecular Weight276.45 g/mol
Exact Mass276.15
IUPAC Name(3aS,7aR)-6-trimethylsilylspiro[3a,7a-dihydro-1-benzofuran-3,1'-cyclohexane]-2-one
SMILESC[Si](C)(C)C1=C[C@@H]2OC(=O)C3(CCCCC3)[C@@H]2C=C1
InChIInChI=1S/C16H24O2Si/c1-19(2,3)12-7-8-13-14(11-12)18-15(17)16(13)9-5-4-6-10-16/h7-8,11,13-14H,4-6,9-10H2,1-3H3/t13-,14+/m1/s1
InChIKeyNGKNWNJNGFOLIE-KGLIPLIRSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,7aR)-6-trimethylsilylspiro[3a,7a-dihydro-1-benzofuran-3,1'-cyclohexane]-2-one with MolForge

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Related Compounds

(1S,9R,12S)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione
CID 44613787
(1S,9R,12S,16S)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione
CID 162851056
(3S,3aS,5aR,9bS)-3,5a,9-trimethyl-3a,7,8,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,6-dione
CID 162892749
(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,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,7aS)-3a-octyl-3a,4,5,7a-tetrahydrobenzofuran-2(3H)-one
CID 169408891
(3aS,7aS)-3a-cyclohexyl-3a,4,5,7a-tetrahydrobenzofuran-2(3H)-one
CID 169408894
3,5a,9-trimethyl-3a,7,8,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,6-dione
CID 288151
methyl (Z)-4-[(3S,3aS,7aS)-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-yl]pent-3-enoate
CID 162907295
5-Cyclohexa-1,3-dien-1-yl-4-cyclohexyl-3-methylideneoxolan-2-one
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Milanjilactone B
CID 328848

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-6-trimethylsilylspiro[3a,7a-dihydro-1-benzofuran-3,1'-cyclohexane]-2-one?
The IUPAC name of (3aS,7aR)-6-trimethylsilylspiro[3a,7a-dihydro-1-benzofuran-3,1'-cyclohexane]-2-one (CID 101424369) is (3aS,7aR)-6-trimethylsilylspiro[3a,7a-dihydro-1-benzofuran-3,1'-cyclohexane]-2-one.
What is the SMILES notation for (3aS,7aR)-6-trimethylsilylspiro[3a,7a-dihydro-1-benzofuran-3,1'-cyclohexane]-2-one?
The canonical SMILES for (3aS,7aR)-6-trimethylsilylspiro[3a,7a-dihydro-1-benzofuran-3,1'-cyclohexane]-2-one is C[Si](C)(C)C1=C[C@@H]2OC(=O)C3(CCCCC3)[C@@H]2C=C1.
What is the InChIKey of (3aS,7aR)-6-trimethylsilylspiro[3a,7a-dihydro-1-benzofuran-3,1'-cyclohexane]-2-one?
The InChIKey is NGKNWNJNGFOLIE-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H24O2Si/c1-19(2,3)12-7-8-13-14(11-12)18-15(17)16(13)9-5-4-6-10-16/h7-8,11,13-14H,4-6,9-10H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of (3aS,7aR)-6-trimethylsilylspiro[3a,7a-dihydro-1-benzofuran-3,1'-cyclohexane]-2-one?
(3aS,7aR)-6-trimethylsilylspiro[3a,7a-dihydro-1-benzofuran-3,1'-cyclohexane]-2-one has a molecular weight of 276.45 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-6-trimethylsilylspiro[3a,7a-dihydro-1-benzofuran-3,1'-cyclohexane]-2-one is sourced from PubChem (CID 101424369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).