dipropan-2-yl (1R,5S,6R,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6,7-dicarboxylate

C22H36O7Si — CID 102301844

IUPACdipropan-2-yl (1R,5S,6R,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6,7-dicarboxylate
SMILESCC(C)OC(=O)[C@@H]1[C@@H](C(=O)OC(C)C)[C@@]2(CO[Si](C)(C)C(C)(C)C)O[C@@H]1C=CC2=O
InChIInChI=1S/C22H36O7Si/c1-13(2)27-19(24)17-15-10-11-16(23)22(29-15,18(17)20(25)28-14(3)4)12-26-30(8,9)21(5,6)7/h10-11,13-15,17-18H,12H2,1-9H3/t15-,17+,18+,22+/m1/s1
InChIKeyWYARRSALJOEYAH-OBUYZQBDSA-N
MW440.61 g/mol
LogP3.42
Rot. Bonds7

About dipropan-2-yl (1R,5S,6R,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6,7-dicarboxylate

dipropan-2-yl (1R,5S,6R,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6,7-dicarboxylate (PubChem CID 102301844) has the molecular formula C22H36O7Si and a molecular weight of 440.61 g/mol. Its IUPAC name is dipropan-2-yl (1R,5S,6R,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6,7-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (1R,5S,6R,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6,7-dicarboxylate
PubChem CID102301844
Molecular FormulaC22H36O7Si
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC Namedipropan-2-yl (1R,5S,6R,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6,7-dicarboxylate
SMILESCC(C)OC(=O)[C@@H]1[C@@H](C(=O)OC(C)C)[C@@]2(CO[Si](C)(C)C(C)(C)C)O[C@@H]1C=CC2=O
InChIInChI=1S/C22H36O7Si/c1-13(2)27-19(24)17-15-10-11-16(23)22(29-15,18(17)20(25)28-14(3)4)12-26-30(8,9)21(5,6)7/h10-11,13-15,17-18H,12H2,1-9H3/t15-,17+,18+,22+/m1/s1
InChIKeyWYARRSALJOEYAH-OBUYZQBDSA-N
XLogP3.42
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 dipropan-2-yl (1R,5S,6R,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6,7-dicarboxylate?
The IUPAC name of dipropan-2-yl (1R,5S,6R,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6,7-dicarboxylate (CID 102301844) is dipropan-2-yl (1R,5S,6R,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6,7-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (1R,5S,6R,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6,7-dicarboxylate?
The canonical SMILES for dipropan-2-yl (1R,5S,6R,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6,7-dicarboxylate is CC(C)OC(=O)[C@@H]1[C@@H](C(=O)OC(C)C)[C@@]2(CO[Si](C)(C)C(C)(C)C)O[C@@H]1C=CC2=O.
What is the InChIKey of dipropan-2-yl (1R,5S,6R,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6,7-dicarboxylate?
The InChIKey is WYARRSALJOEYAH-OBUYZQBDSA-N. The full InChI is InChI=1S/C22H36O7Si/c1-13(2)27-19(24)17-15-10-11-16(23)22(29-15,18(17)20(25)28-14(3)4)12-26-30(8,9)21(5,6)7/h10-11,13-15,17-18H,12H2,1-9H3/t15-,17+,18+,22+/m1/s1.
What are the key properties of dipropan-2-yl (1R,5S,6R,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6,7-dicarboxylate?
dipropan-2-yl (1R,5S,6R,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6,7-dicarboxylate has a molecular weight of 440.61 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (1R,5S,6R,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6,7-dicarboxylate is sourced from PubChem (CID 102301844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).