(5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-yl-5-trimethylsilylcyclohept-3-en-1-one

C19H38O2Si2 — CID 15828746

IUPAC(5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-yl-5-trimethylsilylcyclohept-3-en-1-one
SMILESCC(C)[C@H]1CC(=O)CC(O[Si](C)(C)C(C)(C)C)=C[C@H]1[Si](C)(C)C
InChIInChI=1S/C19H38O2Si2/c1-14(2)17-12-15(20)11-16(13-18(17)22(6,7)8)21-23(9,10)19(3,4)5/h13-14,17-18H,11-12H2,1-10H3/t17-,18-/m1/s1
InChIKeyHVRMXSOJHRMKHR-QZTJIDSGSA-N
MW354.68 g/mol
LogP6.24
Rot. Bonds4

About (5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-yl-5-trimethylsilylcyclohept-3-en-1-one

(5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-yl-5-trimethylsilylcyclohept-3-en-1-one (PubChem CID 15828746) has the molecular formula C19H38O2Si2 and a molecular weight of 354.68 g/mol. Its IUPAC name is (5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-yl-5-trimethylsilylcyclohept-3-en-1-one.

Molecular Properties

Compound Name(5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-yl-5-trimethylsilylcyclohept-3-en-1-one
PubChem CID15828746
Molecular FormulaC19H38O2Si2
Molecular Weight354.68 g/mol
Exact Mass354.24
IUPAC Name(5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-yl-5-trimethylsilylcyclohept-3-en-1-one
SMILESCC(C)[C@H]1CC(=O)CC(O[Si](C)(C)C(C)(C)C)=C[C@H]1[Si](C)(C)C
InChIInChI=1S/C19H38O2Si2/c1-14(2)17-12-15(20)11-16(13-18(17)22(6,7)8)21-23(9,10)19(3,4)5/h13-14,17-18H,11-12H2,1-10H3/t17-,18-/m1/s1
InChIKeyHVRMXSOJHRMKHR-QZTJIDSGSA-N
XLogP6.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.68
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aR,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-trimethylsilyl-2,3,3a,5,8,8a-hexahydro-1H-azulen-4-one
CID 11024606
(4aS,5S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-trimethylsilyl-1,2,3,4,4a,5,8,9a-octahydrobenzo[7]annulen-9-one
CID 14944237
(5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-6-pentylcyclohept-3-en-1-one
CID 16107327
(5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-6-propan-2-ylcyclohept-3-en-1-one
CID 16107351
(4aS,5S,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-1,2,3,4,4a,5,8,9a-octahydrobenzo[7]annulen-9-one
CID 16107352
(4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-6-trimethylsilylcyclooct-4-en-1-one
CID 101071574
1-[(1R,2S,5S)-2,5-dimethyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one
CID 102257272
1-[(1R,2S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylcyclohex-3-en-1-yl]propan-1-one
CID 102257278
1-[(1R,2S)-2-methyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one
CID 102257279
1-[(1R,2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-3-en-1-yl]propan-1-one
CID 134977340
(4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-propyl-6-trimethylsilylcyclooct-4-en-1-one
CID 135067248
(1S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbicyclo[3.3.2]dec-2-en-9-one
CID 135068591

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-yl-5-trimethylsilylcyclohept-3-en-1-one?
The IUPAC name of (5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-yl-5-trimethylsilylcyclohept-3-en-1-one (CID 15828746) is (5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-yl-5-trimethylsilylcyclohept-3-en-1-one.
What is the SMILES notation for (5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-yl-5-trimethylsilylcyclohept-3-en-1-one?
The canonical SMILES for (5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-yl-5-trimethylsilylcyclohept-3-en-1-one is CC(C)[C@H]1CC(=O)CC(O[Si](C)(C)C(C)(C)C)=C[C@H]1[Si](C)(C)C.
What is the InChIKey of (5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-yl-5-trimethylsilylcyclohept-3-en-1-one?
The InChIKey is HVRMXSOJHRMKHR-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H38O2Si2/c1-14(2)17-12-15(20)11-16(13-18(17)22(6,7)8)21-23(9,10)19(3,4)5/h13-14,17-18H,11-12H2,1-10H3/t17-,18-/m1/s1.
What are the key properties of (5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-yl-5-trimethylsilylcyclohept-3-en-1-one?
(5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-yl-5-trimethylsilylcyclohept-3-en-1-one has a molecular weight of 354.68 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-yl-5-trimethylsilylcyclohept-3-en-1-one is sourced from PubChem (CID 15828746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).