(4E,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(trimethylsilyl)cyclooct-4-en-1-one

C20H42O2Si3 — CID 101071575

IUPAC(4E,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(trimethylsilyl)cyclooct-4-en-1-one
SMILESCC(C)(C)[Si](C)(C)O/C1=C/[C@H]([Si](C)(C)C)[C@H]([Si](C)(C)C)CC(=O)CC1
InChIInChI=1S/C20H42O2Si3/c1-20(2,3)25(10,11)22-17-13-12-16(21)14-18(23(4,5)6)19(15-17)24(7,8)9/h15,18-19H,12-14H2,1-11H3/b17-15+/t18-,19+/m1/s1
InChIKeyDQZKAQKBXSTUGG-QUEUWKNVSA-N
MW398.81 g/mol
LogP7.06
Rot. Bonds4

About (4E,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(trimethylsilyl)cyclooct-4-en-1-one

(4E,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(trimethylsilyl)cyclooct-4-en-1-one (PubChem CID 101071575) has the molecular formula C20H42O2Si3 and a molecular weight of 398.81 g/mol. Its IUPAC name is (4E,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(trimethylsilyl)cyclooct-4-en-1-one.

Molecular Properties

Compound Name(4E,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(trimethylsilyl)cyclooct-4-en-1-one
PubChem CID101071575
Molecular FormulaC20H42O2Si3
Molecular Weight398.81 g/mol
Exact Mass398.25
IUPAC Name(4E,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(trimethylsilyl)cyclooct-4-en-1-one
SMILESCC(C)(C)[Si](C)(C)O/C1=C/[C@H]([Si](C)(C)C)[C@H]([Si](C)(C)C)CC(=O)CC1
InChIInChI=1S/C20H42O2Si3/c1-20(2,3)25(10,11)22-17-13-12-16(21)14-18(23(4,5)6)19(15-17)24(7,8)9/h15,18-19H,12-14H2,1-11H3/b17-15+/t18-,19+/m1/s1
InChIKeyDQZKAQKBXSTUGG-QUEUWKNVSA-N
XLogP7.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.81
LogP ≤ 57.06
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

(4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-6-trimethylsilylcyclooct-4-en-1-one
CID 101071574
(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
1-[Tert-butyl(dimethyl)silyl]oxy-9-methyldec-8-en-5-one
CID 91518681
6-Tri(propan-2-yl)silyloxycycloundec-6-en-1-one
CID 123248744
2-[(E)-oct-3-enyl]-3-triethylsilyloxycyclopent-2-en-1-one
CID 142634193
Triethyl(undec-1-en-2-yloxy)silane;triethyl(undec-2-en-2-yloxy)silane;trimethyl(undec-1-en-2-yloxy)silane;trimethyl(undec-2-en-2-yloxy)silane;undecan-2-one
CID 157710616
(E)-6-[tert-butyl(dimethyl)silyl]oxy-8-trimethylsilyloct-6-en-4-one
CID 10947450

Frequently Asked Questions

What is the IUPAC name of (4E,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(trimethylsilyl)cyclooct-4-en-1-one?
The IUPAC name of (4E,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(trimethylsilyl)cyclooct-4-en-1-one (CID 101071575) is (4E,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(trimethylsilyl)cyclooct-4-en-1-one.
What is the SMILES notation for (4E,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(trimethylsilyl)cyclooct-4-en-1-one?
The canonical SMILES for (4E,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(trimethylsilyl)cyclooct-4-en-1-one is CC(C)(C)[Si](C)(C)O/C1=C/[C@H]([Si](C)(C)C)[C@H]([Si](C)(C)C)CC(=O)CC1.
What is the InChIKey of (4E,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(trimethylsilyl)cyclooct-4-en-1-one?
The InChIKey is DQZKAQKBXSTUGG-QUEUWKNVSA-N. The full InChI is InChI=1S/C20H42O2Si3/c1-20(2,3)25(10,11)22-17-13-12-16(21)14-18(23(4,5)6)19(15-17)24(7,8)9/h15,18-19H,12-14H2,1-11H3/b17-15+/t18-,19+/m1/s1.
What are the key properties of (4E,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(trimethylsilyl)cyclooct-4-en-1-one?
(4E,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(trimethylsilyl)cyclooct-4-en-1-one has a molecular weight of 398.81 g/mol, XLogP of 7.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(trimethylsilyl)cyclooct-4-en-1-one is sourced from PubChem (CID 101071575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).