(2R)-7-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8,8-dimethyl-2-tri(propan-2-yl)silyloxydec-9-ene-4,6-dione

C27H46O6Si — CID 56649931

IUPAC(2R)-7-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8,8-dimethyl-2-tri(propan-2-yl)silyloxydec-9-ene-4,6-dione
SMILESC=CC(C)(C)C(C(=O)CC(=O)C[C@@H](C)O[Si](C(C)C)(C(C)C)C(C)C)C1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C27H46O6Si/c1-13-26(9,10)25(23-16-24(30)32-27(11,12)31-23)22(29)15-21(28)14-20(8)33-34(17(2)3,18(4)5)19(6)7/h13,16-20,25H,1,14-15H2,2-12H3/t20-,25?/m1/s1
InChIKeyQJLLSOFURQGSMD-VGOKPJQXSA-N
MW494.75 g/mol
LogP6.51
Rot. Bonds13

About (2R)-7-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8,8-dimethyl-2-tri(propan-2-yl)silyloxydec-9-ene-4,6-dione

(2R)-7-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8,8-dimethyl-2-tri(propan-2-yl)silyloxydec-9-ene-4,6-dione (PubChem CID 56649931) has the molecular formula C27H46O6Si and a molecular weight of 494.75 g/mol. Its IUPAC name is (2R)-7-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8,8-dimethyl-2-tri(propan-2-yl)silyloxydec-9-ene-4,6-dione.

Molecular Properties

Compound Name(2R)-7-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8,8-dimethyl-2-tri(propan-2-yl)silyloxydec-9-ene-4,6-dione
PubChem CID56649931
Molecular FormulaC27H46O6Si
Molecular Weight494.75 g/mol
Exact Mass494.31
IUPAC Name(2R)-7-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8,8-dimethyl-2-tri(propan-2-yl)silyloxydec-9-ene-4,6-dione
SMILESC=CC(C)(C)C(C(=O)CC(=O)C[C@@H](C)O[Si](C(C)C)(C(C)C)C(C)C)C1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C27H46O6Si/c1-13-26(9,10)25(23-16-24(30)32-27(11,12)31-23)22(29)15-21(28)14-20(8)33-34(17(2)3,18(4)5)19(6)7/h13,16-20,25H,1,14-15H2,2-12H3/t20-,25?/m1/s1
InChIKeyQJLLSOFURQGSMD-VGOKPJQXSA-N
XLogP6.51
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.75
LogP ≤ 56.51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-7-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8,8-dimethyl-2-tri(propan-2-yl)silyloxydec-9-ene-4,6-dione?
The IUPAC name of (2R)-7-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8,8-dimethyl-2-tri(propan-2-yl)silyloxydec-9-ene-4,6-dione (CID 56649931) is (2R)-7-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8,8-dimethyl-2-tri(propan-2-yl)silyloxydec-9-ene-4,6-dione.
What is the SMILES notation for (2R)-7-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8,8-dimethyl-2-tri(propan-2-yl)silyloxydec-9-ene-4,6-dione?
The canonical SMILES for (2R)-7-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8,8-dimethyl-2-tri(propan-2-yl)silyloxydec-9-ene-4,6-dione is C=CC(C)(C)C(C(=O)CC(=O)C[C@@H](C)O[Si](C(C)C)(C(C)C)C(C)C)C1=CC(=O)OC(C)(C)O1.
What is the InChIKey of (2R)-7-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8,8-dimethyl-2-tri(propan-2-yl)silyloxydec-9-ene-4,6-dione?
The InChIKey is QJLLSOFURQGSMD-VGOKPJQXSA-N. The full InChI is InChI=1S/C27H46O6Si/c1-13-26(9,10)25(23-16-24(30)32-27(11,12)31-23)22(29)15-21(28)14-20(8)33-34(17(2)3,18(4)5)19(6)7/h13,16-20,25H,1,14-15H2,2-12H3/t20-,25?/m1/s1.
What are the key properties of (2R)-7-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8,8-dimethyl-2-tri(propan-2-yl)silyloxydec-9-ene-4,6-dione?
(2R)-7-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8,8-dimethyl-2-tri(propan-2-yl)silyloxydec-9-ene-4,6-dione has a molecular weight of 494.75 g/mol, XLogP of 6.51, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8,8-dimethyl-2-tri(propan-2-yl)silyloxydec-9-ene-4,6-dione is sourced from PubChem (CID 56649931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).