(6E,10S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-11-oxabicyclo[8.2.1]trideca-1(13),6-dien-12-one

C20H34O3Si — CID 177386404

IUPAC(6E,10S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-11-oxabicyclo[8.2.1]trideca-1(13),6-dien-12-one
SMILESCC1(C)C/C=C(/O[Si](C)(C)C(C)(C)C)CCCCC2=C[C@@H]1OC2=O
InChIInChI=1S/C20H34O3Si/c1-19(2,3)24(6,7)23-16-11-9-8-10-15-14-17(22-18(15)21)20(4,5)13-12-16/h12,14,17H,8-11,13H2,1-7H3/b16-12+/t17-/m0/s1
InChIKeyMTCXHZOADZYTOA-MOKGIYGOSA-N
MW350.58 g/mol
LogP5.73
Rot. Bonds2

About (6E,10S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-11-oxabicyclo[8.2.1]trideca-1(13),6-dien-12-one

(6E,10S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-11-oxabicyclo[8.2.1]trideca-1(13),6-dien-12-one (PubChem CID 177386404) has the molecular formula C20H34O3Si and a molecular weight of 350.58 g/mol. Its IUPAC name is (6E,10S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-11-oxabicyclo[8.2.1]trideca-1(13),6-dien-12-one.

Molecular Properties

Compound Name(6E,10S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-11-oxabicyclo[8.2.1]trideca-1(13),6-dien-12-one
PubChem CID177386404
Molecular FormulaC20H34O3Si
Molecular Weight350.58 g/mol
Exact Mass350.23
IUPAC Name(6E,10S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-11-oxabicyclo[8.2.1]trideca-1(13),6-dien-12-one
SMILESCC1(C)C/C=C(/O[Si](C)(C)C(C)(C)C)CCCCC2=C[C@@H]1OC2=O
InChIInChI=1S/C20H34O3Si/c1-19(2,3)24(6,7)23-16-11-9-8-10-15-14-17(22-18(15)21)20(4,5)13-12-16/h12,14,17H,8-11,13H2,1-7H3/b16-12+/t17-/m0/s1
InChIKeyMTCXHZOADZYTOA-MOKGIYGOSA-N
XLogP5.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.58
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E,10S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-11-oxabicyclo[8.2.1]trideca-1(13),6-dien-12-one?
The IUPAC name of (6E,10S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-11-oxabicyclo[8.2.1]trideca-1(13),6-dien-12-one (CID 177386404) is (6E,10S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-11-oxabicyclo[8.2.1]trideca-1(13),6-dien-12-one.
What is the SMILES notation for (6E,10S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-11-oxabicyclo[8.2.1]trideca-1(13),6-dien-12-one?
The canonical SMILES for (6E,10S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-11-oxabicyclo[8.2.1]trideca-1(13),6-dien-12-one is CC1(C)C/C=C(/O[Si](C)(C)C(C)(C)C)CCCCC2=C[C@@H]1OC2=O.
What is the InChIKey of (6E,10S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-11-oxabicyclo[8.2.1]trideca-1(13),6-dien-12-one?
The InChIKey is MTCXHZOADZYTOA-MOKGIYGOSA-N. The full InChI is InChI=1S/C20H34O3Si/c1-19(2,3)24(6,7)23-16-11-9-8-10-15-14-17(22-18(15)21)20(4,5)13-12-16/h12,14,17H,8-11,13H2,1-7H3/b16-12+/t17-/m0/s1.
What are the key properties of (6E,10S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-11-oxabicyclo[8.2.1]trideca-1(13),6-dien-12-one?
(6E,10S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-11-oxabicyclo[8.2.1]trideca-1(13),6-dien-12-one has a molecular weight of 350.58 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-11-oxabicyclo[8.2.1]trideca-1(13),6-dien-12-one is sourced from PubChem (CID 177386404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).