(2S,3aS,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-6-methyl-2,3,4,7a-tetrahydro-1H-inden-5-one

C19H32O2Si — CID 53310488

IUPAC(2S,3aS,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-6-methyl-2,3,4,7a-tetrahydro-1H-inden-5-one
SMILESC=C[C@H]1C[C@H]2C=C(C)C(=O)C[C@@]2(CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C19H32O2Si/c1-8-15-10-16-9-14(2)17(20)12-19(16,11-15)13-21-22(6,7)18(3,4)5/h8-9,15-16H,1,10-13H2,2-7H3/t15-,16+,19+/m0/s1
InChIKeyKTZSKBVPTSCGTI-FRQCXROJSA-N
MW320.55 g/mol
LogP5.13
Rot. Bonds4

About (2S,3aS,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-6-methyl-2,3,4,7a-tetrahydro-1H-inden-5-one

(2S,3aS,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-6-methyl-2,3,4,7a-tetrahydro-1H-inden-5-one (PubChem CID 53310488) has the molecular formula C19H32O2Si and a molecular weight of 320.55 g/mol. Its IUPAC name is (2S,3aS,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-6-methyl-2,3,4,7a-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(2S,3aS,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-6-methyl-2,3,4,7a-tetrahydro-1H-inden-5-one
PubChem CID53310488
Molecular FormulaC19H32O2Si
Molecular Weight320.55 g/mol
Exact Mass320.22
IUPAC Name(2S,3aS,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-6-methyl-2,3,4,7a-tetrahydro-1H-inden-5-one
SMILESC=C[C@H]1C[C@H]2C=C(C)C(=O)C[C@@]2(CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C19H32O2Si/c1-8-15-10-16-9-14(2)17(20)12-19(16,11-15)13-21-22(6,7)18(3,4)5/h8-9,15-16H,1,10-13H2,2-7H3/t15-,16+,19+/m0/s1
InChIKeyKTZSKBVPTSCGTI-FRQCXROJSA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.55
LogP ≤ 55.13
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

(1S,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-4-propan-2-ylspiro[4.5]deca-3,8-dien-10-one
CID 127041220
(1S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)spiro[4.5]deca-3,9-dien-8-one
CID 127041222
1-[(1R,2S,3S,4S)-3-[2-tri(propan-2-yl)silyloxyethyl]-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one
CID 11703011
2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-methylidenespiro[4.5]dec-9-en-8-one
CID 12002652
(6aR,6bS,7S,9S,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethyl-2,5,6,6a,6b,7,8,9,11,11a-decahydro-1H-benzo[a]fluoren-3-one
CID 46900169
(1aR,1bS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,3,4,6a-hexahydrocyclopropa[a]inden-6-one
CID 53342371
(2R)-2-[2-[(1S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-oxo-3-propan-2-ylcyclopentyl]ethyl]-2-methylcyclohex-3-en-1-one
CID 57413056
1-[(3aR,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,7,7a-tetrahydro-1H-inden-3a-yl]ethanone
CID 71518304
(2aR,4aS,7aS,7bR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one
CID 71682389
1-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-3-methylbicyclo[2.2.1]hept-2-en-7-one
CID 75628889
11-[[Tert-butyl(dimethyl)silyl]oxymethyl]-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one
CID 78148806
(3aS,7R,7aR)-3a-methyl-3-methylidene-7-[tri(propan-2-yl)silyloxymethyl]-1,2,7,7a-tetrahydroinden-4-one
CID 101777851

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-6-methyl-2,3,4,7a-tetrahydro-1H-inden-5-one?
The IUPAC name of (2S,3aS,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-6-methyl-2,3,4,7a-tetrahydro-1H-inden-5-one (CID 53310488) is (2S,3aS,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-6-methyl-2,3,4,7a-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (2S,3aS,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-6-methyl-2,3,4,7a-tetrahydro-1H-inden-5-one?
The canonical SMILES for (2S,3aS,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-6-methyl-2,3,4,7a-tetrahydro-1H-inden-5-one is C=C[C@H]1C[C@H]2C=C(C)C(=O)C[C@@]2(CO[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (2S,3aS,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-6-methyl-2,3,4,7a-tetrahydro-1H-inden-5-one?
The InChIKey is KTZSKBVPTSCGTI-FRQCXROJSA-N. The full InChI is InChI=1S/C19H32O2Si/c1-8-15-10-16-9-14(2)17(20)12-19(16,11-15)13-21-22(6,7)18(3,4)5/h8-9,15-16H,1,10-13H2,2-7H3/t15-,16+,19+/m0/s1.
What are the key properties of (2S,3aS,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-6-methyl-2,3,4,7a-tetrahydro-1H-inden-5-one?
(2S,3aS,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-6-methyl-2,3,4,7a-tetrahydro-1H-inden-5-one has a molecular weight of 320.55 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-6-methyl-2,3,4,7a-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 53310488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).