(5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-propyl-5-trimethylsilylcyclohept-3-en-1-one

C19H38O2Si2 — CID 14944231

IUPAC(5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-propyl-5-trimethylsilylcyclohept-3-en-1-one
SMILESCCC[C@H]1CC(=O)CC(O[Si](C)(C)C(C)(C)C)=C[C@H]1[Si](C)(C)C
InChIInChI=1S/C19H38O2Si2/c1-10-11-15-12-16(20)13-17(14-18(15)22(5,6)7)21-23(8,9)19(2,3)4/h14-15,18H,10-13H2,1-9H3/t15-,18+/m0/s1
InChIKeyLQQRUIDQKCNAEJ-MAUKXSAKSA-N
MW354.68 g/mol
LogP6.38
Rot. Bonds5

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

(5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-propyl-5-trimethylsilylcyclohept-3-en-1-one (PubChem CID 14944231) has the molecular formula C19H38O2Si2 and a molecular weight of 354.68 g/mol. Its IUPAC name is (5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-propyl-5-trimethylsilylcyclohept-3-en-1-one.

Molecular Properties

Compound Name(5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-propyl-5-trimethylsilylcyclohept-3-en-1-one
PubChem CID14944231
Molecular FormulaC19H38O2Si2
Molecular Weight354.68 g/mol
Exact Mass354.24
IUPAC Name(5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-propyl-5-trimethylsilylcyclohept-3-en-1-one
SMILESCCC[C@H]1CC(=O)CC(O[Si](C)(C)C(C)(C)C)=C[C@H]1[Si](C)(C)C
InChIInChI=1S/C19H38O2Si2/c1-10-11-15-12-16(20)13-17(14-18(15)22(5,6)7)21-23(8,9)19(2,3)4/h14-15,18H,10-13H2,1-9H3/t15-,18+/m0/s1
InChIKeyLQQRUIDQKCNAEJ-MAUKXSAKSA-N
XLogP6.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.68
LogP ≤ 56.38
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)-2-methyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one
CID 102257279
(4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-propyl-6-trimethylsilylcyclooct-4-en-1-one
CID 135067248
(4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-heptyl-6-trimethylsilylcyclooct-4-en-1-one
CID 135068100
(1S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbicyclo[3.3.2]dec-2-en-9-one
CID 135068591
2-[3-[Tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]cyclohexan-1-one
CID 164667305
9-[Tert-butyl(dimethyl)silyl]oxybicyclo[4.3.1]deca-5,8-dien-2-one
CID 10731317

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-propyl-5-trimethylsilylcyclohept-3-en-1-one?
The IUPAC name of (5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-propyl-5-trimethylsilylcyclohept-3-en-1-one (CID 14944231) is (5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-propyl-5-trimethylsilylcyclohept-3-en-1-one.
What is the SMILES notation for (5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-propyl-5-trimethylsilylcyclohept-3-en-1-one?
The canonical SMILES for (5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-propyl-5-trimethylsilylcyclohept-3-en-1-one is CCC[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,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-propyl-5-trimethylsilylcyclohept-3-en-1-one?
The InChIKey is LQQRUIDQKCNAEJ-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H38O2Si2/c1-10-11-15-12-16(20)13-17(14-18(15)22(5,6)7)21-23(8,9)19(2,3)4/h14-15,18H,10-13H2,1-9H3/t15-,18+/m0/s1.
What are the key properties of (5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-propyl-5-trimethylsilylcyclohept-3-en-1-one?
(5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-propyl-5-trimethylsilylcyclohept-3-en-1-one has a molecular weight of 354.68 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-propyl-5-trimethylsilylcyclohept-3-en-1-one is sourced from PubChem (CID 14944231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).