(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one

C16H28O2Si — CID 100993791

IUPAC(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
SMILESCC1(C)CC2CC(=O)C=C2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O2Si/c1-15(2,3)19(6,7)18-14-13-9-12(17)8-11(13)10-16(14,4)5/h9,11,14H,8,10H2,1-7H3/t11?,14-/m0/s1
InChIKeyJTCVIKBVMBPMCT-IAXJKZSUSA-N
MW280.48 g/mol
LogP4.32
Rot. Bonds2

About (4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one

(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one (PubChem CID 100993791) has the molecular formula C16H28O2Si and a molecular weight of 280.48 g/mol. Its IUPAC name is (4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one.

Molecular Properties

Compound Name(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
PubChem CID100993791
Molecular FormulaC16H28O2Si
Molecular Weight280.48 g/mol
Exact Mass280.19
IUPAC Name(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
SMILESCC1(C)CC2CC(=O)C=C2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O2Si/c1-15(2,3)19(6,7)18-14-13-9-12(17)8-11(13)10-16(14,4)5/h9,11,14H,8,10H2,1-7H3/t11?,14-/m0/s1
InChIKeyJTCVIKBVMBPMCT-IAXJKZSUSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one with MolForge

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Related Compounds

(1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 11543713
(3aS,3bR,4R,6aS,7S)-3a,5,5-trimethyl-4,7-bis(trimethylsilyloxy)-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one
CID 10762366
4-[Tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-3-trimethylsilyl-1,4,6,6a-tetrahydropentalen-2-one
CID 13540138
(1R,3aR,8Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one
CID 53472949
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
CID 100993792
4-[tert-butyl(dimethyl)silyl]oxy-3-trimethylgermyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 135006289
4-[Tert-butyl(dimethyl)silyl]oxy-3-iodo-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
CID 135006844
4-[Tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-3-trimethylgermyl-1,4,6,6a-tetrahydropentalen-2-one
CID 135006845
1-[Tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,6,7,8-octahydrocyclopenta[g]azulen-5-one
CID 135023379
(3aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,3a,4,6,7,8,9-octahydrobenzo[f]azulen-5-one
CID 135023641
(1S,7S,9Z,14S)-14-[tert-butyl(dimethyl)silyl]peroxy-10-methyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one
CID 139250127
(1E,3R,10R,11S,14R)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-14-trimethylsilyloxytricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one
CID 154721621

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one?
The IUPAC name of (4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one (CID 100993791) is (4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one.
What is the SMILES notation for (4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one?
The canonical SMILES for (4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one is CC1(C)CC2CC(=O)C=C2[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one?
The InChIKey is JTCVIKBVMBPMCT-IAXJKZSUSA-N. The full InChI is InChI=1S/C16H28O2Si/c1-15(2,3)19(6,7)18-14-13-9-12(17)8-11(13)10-16(14,4)5/h9,11,14H,8,10H2,1-7H3/t11?,14-/m0/s1.
What are the key properties of (4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one?
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one has a molecular weight of 280.48 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one is sourced from PubChem (CID 100993791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).