10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-11-carbamoyloxyimino-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate

C23H32N2O7Si — CID 59059531

IUPAC10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-11-carbamoyloxyimino-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
SMILESCCCOC(=O)[C@H]1[C@H](C(=O)OCC[Si](C)(C)C)C2CC(=NOC(N)=O)[C@H]1c1cc(O)ccc12
InChIInChI=1S/C23H32N2O7Si/c1-5-8-30-22(28)20-18-15-11-13(26)6-7-14(15)16(12-17(18)25-32-23(24)29)19(20)21(27)31-9-10-33(2,3)4/h6-7,11,16,18-20,26H,5,8-10,12H2,1-4H3,(H2,24,29)/t16?,18-,19-,20-/m1/s1
InChIKeyCRXNWUYTWKKPIG-FESZSOIMSA-N
MW476.60 g/mol
LogP3.49
Rot. Bonds8

About 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-11-carbamoyloxyimino-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate

10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-11-carbamoyloxyimino-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (PubChem CID 59059531) has the molecular formula C23H32N2O7Si and a molecular weight of 476.60 g/mol. Its IUPAC name is 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-11-carbamoyloxyimino-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate.

Molecular Properties

Compound Name10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-11-carbamoyloxyimino-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
PubChem CID59059531
Molecular FormulaC23H32N2O7Si
Molecular Weight476.60 g/mol
Exact Mass476.20
IUPAC Name10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-11-carbamoyloxyimino-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
SMILESCCCOC(=O)[C@H]1[C@H](C(=O)OCC[Si](C)(C)C)C2CC(=NOC(N)=O)[C@H]1c1cc(O)ccc12
InChIInChI=1S/C23H32N2O7Si/c1-5-8-30-22(28)20-18-15-11-13(26)6-7-14(15)16(12-17(18)25-32-23(24)29)19(20)21(27)31-9-10-33(2,3)4/h6-7,11,16,18-20,26H,5,8-10,12H2,1-4H3,(H2,24,29)/t16?,18-,19-,20-/m1/s1
InChIKeyCRXNWUYTWKKPIG-FESZSOIMSA-N
XLogP3.49
TPSA137.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-11-carbamoyloxyimino-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
The IUPAC name of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-11-carbamoyloxyimino-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (CID 59059531) is 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-11-carbamoyloxyimino-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate.
What is the SMILES notation for 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-11-carbamoyloxyimino-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
The canonical SMILES for 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-11-carbamoyloxyimino-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is CCCOC(=O)[C@H]1[C@H](C(=O)OCC[Si](C)(C)C)C2CC(=NOC(N)=O)[C@H]1c1cc(O)ccc12.
What is the InChIKey of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-11-carbamoyloxyimino-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
The InChIKey is CRXNWUYTWKKPIG-FESZSOIMSA-N. The full InChI is InChI=1S/C23H32N2O7Si/c1-5-8-30-22(28)20-18-15-11-13(26)6-7-14(15)16(12-17(18)25-32-23(24)29)19(20)21(27)31-9-10-33(2,3)4/h6-7,11,16,18-20,26H,5,8-10,12H2,1-4H3,(H2,24,29)/t16?,18-,19-,20-/m1/s1.
What are the key properties of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-11-carbamoyloxyimino-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-11-carbamoyloxyimino-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate has a molecular weight of 476.60 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-11-carbamoyloxyimino-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is sourced from PubChem (CID 59059531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).