10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate

C27H35NO7Si — CID 59059588

IUPAC10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-11-oxotricyclo[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(=O)[C@H]1c1cc(OCc3cc(C)on3)ccc12
InChIInChI=1S/C27H35NO7Si/c1-6-9-32-27(31)25-23-20-13-18(34-15-17-12-16(2)35-28-17)7-8-19(20)21(14-22(23)29)24(25)26(30)33-10-11-36(3,4)5/h7-8,12-13,21,23-25H,6,9-11,14-15H2,1-5H3/t21?,23-,24-,25-/m1/s1
InChIKeyWRSQNWIWXPWLSW-LGIKCHEVSA-N
MW513.66 g/mol
LogP4.78
Rot. Bonds10

About 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate

10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (PubChem CID 59059588) has the molecular formula C27H35NO7Si and a molecular weight of 513.66 g/mol. Its IUPAC name is 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-11-oxotricyclo[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)-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
PubChem CID59059588
Molecular FormulaC27H35NO7Si
Molecular Weight513.66 g/mol
Exact Mass513.22
IUPAC Name10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-11-oxotricyclo[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(=O)[C@H]1c1cc(OCc3cc(C)on3)ccc12
InChIInChI=1S/C27H35NO7Si/c1-6-9-32-27(31)25-23-20-13-18(34-15-17-12-16(2)35-28-17)7-8-19(20)21(14-22(23)29)24(25)26(30)33-10-11-36(3,4)5/h7-8,12-13,21,23-25H,6,9-11,14-15H2,1-5H3/t21?,23-,24-,25-/m1/s1
InChIKeyWRSQNWIWXPWLSW-LGIKCHEVSA-N
XLogP4.78
TPSA104.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-11-oxotricyclo[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)-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (CID 59059588) is 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-11-oxotricyclo[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)-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-11-oxotricyclo[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)-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-11-oxotricyclo[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(=O)[C@H]1c1cc(OCc3cc(C)on3)ccc12.
What is the InChIKey of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
The InChIKey is WRSQNWIWXPWLSW-LGIKCHEVSA-N. The full InChI is InChI=1S/C27H35NO7Si/c1-6-9-32-27(31)25-23-20-13-18(34-15-17-12-16(2)35-28-17)7-8-19(20)21(14-22(23)29)24(25)26(30)33-10-11-36(3,4)5/h7-8,12-13,21,23-25H,6,9-11,14-15H2,1-5H3/t21?,23-,24-,25-/m1/s1.
What are the key properties of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate has a molecular weight of 513.66 g/mol, XLogP of 4.78, 10 rotatable bonds, 0 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)-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is sourced from PubChem (CID 59059588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).