(6S)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione

C22H38O6Si — CID 44518040

IUPAC(6S)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione
SMILESCC(C)[Si](O[C@@H](C)CC(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1)(C(C)C)C(C)C
InChIInChI=1S/C22H38O6Si/c1-14(2)29(15(3)4,16(5)6)28-17(7)10-18(23)11-19(24)12-20-13-21(25)27-22(8,9)26-20/h13-17H,10-12H2,1-9H3/t17-/m0/s1
InChIKeyJIJVROSZVYIGLO-KRWDZBQOSA-N
MW426.63 g/mol
LogP5.07
Rot. Bonds11

About (6S)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione

(6S)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione (PubChem CID 44518040) has the molecular formula C22H38O6Si and a molecular weight of 426.63 g/mol. Its IUPAC name is (6S)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione.

Molecular Properties

Compound Name(6S)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione
PubChem CID44518040
Molecular FormulaC22H38O6Si
Molecular Weight426.63 g/mol
Exact Mass426.24
IUPAC Name(6S)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione
SMILESCC(C)[Si](O[C@@H](C)CC(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1)(C(C)C)C(C)C
InChIInChI=1S/C22H38O6Si/c1-14(2)29(15(3)4,16(5)6)28-17(7)10-18(23)11-19(24)12-20-13-21(25)27-22(8,9)26-20/h13-17H,10-12H2,1-9H3/t17-/m0/s1
InChIKeyJIJVROSZVYIGLO-KRWDZBQOSA-N
XLogP5.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.63
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione?
The IUPAC name of (6S)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione (CID 44518040) is (6S)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione.
What is the SMILES notation for (6S)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione?
The canonical SMILES for (6S)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione is CC(C)[Si](O[C@@H](C)CC(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1)(C(C)C)C(C)C.
What is the InChIKey of (6S)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione?
The InChIKey is JIJVROSZVYIGLO-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H38O6Si/c1-14(2)29(15(3)4,16(5)6)28-17(7)10-18(23)11-19(24)12-20-13-21(25)27-22(8,9)26-20/h13-17H,10-12H2,1-9H3/t17-/m0/s1.
What are the key properties of (6S)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione?
(6S)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione has a molecular weight of 426.63 g/mol, XLogP of 5.07, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione is sourced from PubChem (CID 44518040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).