tert-butyl 2-[(1S,5S,6R,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-oxo-8-oxatricyclo[5.2.1.01,5]decan-6-yl]acetate

C22H38O5Si — CID 11338849

IUPACtert-butyl 2-[(1S,5S,6R,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-oxo-8-oxatricyclo[5.2.1.01,5]decan-6-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1[C@@H]2CCC[C@]23C[C@@]1(CO[Si](C)(C)C(C)(C)C)OC3=O
InChIInChI=1S/C22H38O5Si/c1-19(2,3)26-17(23)12-16-15-10-9-11-21(15)13-22(16,27-18(21)24)14-25-28(7,8)20(4,5)6/h15-16H,9-14H2,1-8H3/t15-,16+,21-,22-/m0/s1
InChIKeyWOERCOIFZKPSMU-KFVVBQDRSA-N
MW410.63 g/mol
LogP4.84
Rot. Bonds5

About tert-butyl 2-[(1S,5S,6R,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-oxo-8-oxatricyclo[5.2.1.01,5]decan-6-yl]acetate

tert-butyl 2-[(1S,5S,6R,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-oxo-8-oxatricyclo[5.2.1.01,5]decan-6-yl]acetate (PubChem CID 11338849) has the molecular formula C22H38O5Si and a molecular weight of 410.63 g/mol. Its IUPAC name is tert-butyl 2-[(1S,5S,6R,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-oxo-8-oxatricyclo[5.2.1.01,5]decan-6-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,5S,6R,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-oxo-8-oxatricyclo[5.2.1.01,5]decan-6-yl]acetate
PubChem CID11338849
Molecular FormulaC22H38O5Si
Molecular Weight410.63 g/mol
Exact Mass410.25
IUPAC Nametert-butyl 2-[(1S,5S,6R,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-oxo-8-oxatricyclo[5.2.1.01,5]decan-6-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1[C@@H]2CCC[C@]23C[C@@]1(CO[Si](C)(C)C(C)(C)C)OC3=O
InChIInChI=1S/C22H38O5Si/c1-19(2,3)26-17(23)12-16-15-10-9-11-21(15)13-22(16,27-18(21)24)14-25-28(7,8)20(4,5)6/h15-16H,9-14H2,1-8H3/t15-,16+,21-,22-/m0/s1
InChIKeyWOERCOIFZKPSMU-KFVVBQDRSA-N
XLogP4.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.63
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(1S,5S,6R,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-oxo-8-oxatricyclo[5.2.1.01,5]decan-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,5S,6R,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-oxo-8-oxatricyclo[5.2.1.01,5]decan-6-yl]acetate?
The IUPAC name of tert-butyl 2-[(1S,5S,6R,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-oxo-8-oxatricyclo[5.2.1.01,5]decan-6-yl]acetate (CID 11338849) is tert-butyl 2-[(1S,5S,6R,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-oxo-8-oxatricyclo[5.2.1.01,5]decan-6-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S,5S,6R,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-oxo-8-oxatricyclo[5.2.1.01,5]decan-6-yl]acetate?
The canonical SMILES for tert-butyl 2-[(1S,5S,6R,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-oxo-8-oxatricyclo[5.2.1.01,5]decan-6-yl]acetate is CC(C)(C)OC(=O)C[C@@H]1[C@@H]2CCC[C@]23C[C@@]1(CO[Si](C)(C)C(C)(C)C)OC3=O.
What is the InChIKey of tert-butyl 2-[(1S,5S,6R,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-oxo-8-oxatricyclo[5.2.1.01,5]decan-6-yl]acetate?
The InChIKey is WOERCOIFZKPSMU-KFVVBQDRSA-N. The full InChI is InChI=1S/C22H38O5Si/c1-19(2,3)26-17(23)12-16-15-10-9-11-21(15)13-22(16,27-18(21)24)14-25-28(7,8)20(4,5)6/h15-16H,9-14H2,1-8H3/t15-,16+,21-,22-/m0/s1.
What are the key properties of tert-butyl 2-[(1S,5S,6R,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-oxo-8-oxatricyclo[5.2.1.01,5]decan-6-yl]acetate?
tert-butyl 2-[(1S,5S,6R,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-oxo-8-oxatricyclo[5.2.1.01,5]decan-6-yl]acetate has a molecular weight of 410.63 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,5S,6R,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-oxo-8-oxatricyclo[5.2.1.01,5]decan-6-yl]acetate is sourced from PubChem (CID 11338849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).