12-O-tert-butyl 11-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,8S)-10-[tert-butyl(dimethyl)silyl]oxy-12-azatricyclo[6.3.1.01,6]dodeca-6,10-diene-11,12-dicarboxylate

C29H45NO7Si — CID 10792702

IUPAC12-O-tert-butyl 11-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,8S)-10-[tert-butyl(dimethyl)silyl]oxy-12-azatricyclo[6.3.1.01,6]dodeca-6,10-diene-11,12-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C=C3CCCC[C@@]31C(C(=O)O[C@H]1C(=O)OCC1(C)C)=C(O[Si](C)(C)C(C)(C)C)C2
InChIInChI=1S/C29H45NO7Si/c1-26(2,3)36-25(33)30-19-15-18-13-11-12-14-29(18,30)21(20(16-19)37-38(9,10)27(4,5)6)23(31)35-22-24(32)34-17-28(22,7)8/h15,19,22H,11-14,16-17H2,1-10H3/t19-,22+,29+/m1/s1
InChIKeyGXYKKRODVZNIDK-FFSNCUIWSA-N
MW547.77 g/mol
LogP6.02
Rot. Bonds4

About 12-O-tert-butyl 11-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,8S)-10-[tert-butyl(dimethyl)silyl]oxy-12-azatricyclo[6.3.1.01,6]dodeca-6,10-diene-11,12-dicarboxylate

12-O-tert-butyl 11-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,8S)-10-[tert-butyl(dimethyl)silyl]oxy-12-azatricyclo[6.3.1.01,6]dodeca-6,10-diene-11,12-dicarboxylate (PubChem CID 10792702) has the molecular formula C29H45NO7Si and a molecular weight of 547.77 g/mol. Its IUPAC name is 12-O-tert-butyl 11-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,8S)-10-[tert-butyl(dimethyl)silyl]oxy-12-azatricyclo[6.3.1.01,6]dodeca-6,10-diene-11,12-dicarboxylate.

Molecular Properties

Compound Name12-O-tert-butyl 11-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,8S)-10-[tert-butyl(dimethyl)silyl]oxy-12-azatricyclo[6.3.1.01,6]dodeca-6,10-diene-11,12-dicarboxylate
PubChem CID10792702
Molecular FormulaC29H45NO7Si
Molecular Weight547.77 g/mol
Exact Mass547.30
IUPAC Name12-O-tert-butyl 11-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,8S)-10-[tert-butyl(dimethyl)silyl]oxy-12-azatricyclo[6.3.1.01,6]dodeca-6,10-diene-11,12-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C=C3CCCC[C@@]31C(C(=O)O[C@H]1C(=O)OCC1(C)C)=C(O[Si](C)(C)C(C)(C)C)C2
InChIInChI=1S/C29H45NO7Si/c1-26(2,3)36-25(33)30-19-15-18-13-11-12-14-29(18,30)21(20(16-19)37-38(9,10)27(4,5)6)23(31)35-22-24(32)34-17-28(22,7)8/h15,19,22H,11-14,16-17H2,1-10H3/t19-,22+,29+/m1/s1
InChIKeyGXYKKRODVZNIDK-FFSNCUIWSA-N
XLogP6.02
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.77
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 12-O-tert-butyl 11-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,8S)-10-[tert-butyl(dimethyl)silyl]oxy-12-azatricyclo[6.3.1.01,6]dodeca-6,10-diene-11,12-dicarboxylate?
The IUPAC name of 12-O-tert-butyl 11-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,8S)-10-[tert-butyl(dimethyl)silyl]oxy-12-azatricyclo[6.3.1.01,6]dodeca-6,10-diene-11,12-dicarboxylate (CID 10792702) is 12-O-tert-butyl 11-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,8S)-10-[tert-butyl(dimethyl)silyl]oxy-12-azatricyclo[6.3.1.01,6]dodeca-6,10-diene-11,12-dicarboxylate.
What is the SMILES notation for 12-O-tert-butyl 11-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,8S)-10-[tert-butyl(dimethyl)silyl]oxy-12-azatricyclo[6.3.1.01,6]dodeca-6,10-diene-11,12-dicarboxylate?
The canonical SMILES for 12-O-tert-butyl 11-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,8S)-10-[tert-butyl(dimethyl)silyl]oxy-12-azatricyclo[6.3.1.01,6]dodeca-6,10-diene-11,12-dicarboxylate is CC(C)(C)OC(=O)N1[C@@H]2C=C3CCCC[C@@]31C(C(=O)O[C@H]1C(=O)OCC1(C)C)=C(O[Si](C)(C)C(C)(C)C)C2.
What is the InChIKey of 12-O-tert-butyl 11-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,8S)-10-[tert-butyl(dimethyl)silyl]oxy-12-azatricyclo[6.3.1.01,6]dodeca-6,10-diene-11,12-dicarboxylate?
The InChIKey is GXYKKRODVZNIDK-FFSNCUIWSA-N. The full InChI is InChI=1S/C29H45NO7Si/c1-26(2,3)36-25(33)30-19-15-18-13-11-12-14-29(18,30)21(20(16-19)37-38(9,10)27(4,5)6)23(31)35-22-24(32)34-17-28(22,7)8/h15,19,22H,11-14,16-17H2,1-10H3/t19-,22+,29+/m1/s1.
What are the key properties of 12-O-tert-butyl 11-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,8S)-10-[tert-butyl(dimethyl)silyl]oxy-12-azatricyclo[6.3.1.01,6]dodeca-6,10-diene-11,12-dicarboxylate?
12-O-tert-butyl 11-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,8S)-10-[tert-butyl(dimethyl)silyl]oxy-12-azatricyclo[6.3.1.01,6]dodeca-6,10-diene-11,12-dicarboxylate has a molecular weight of 547.77 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-O-tert-butyl 11-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,8S)-10-[tert-butyl(dimethyl)silyl]oxy-12-azatricyclo[6.3.1.01,6]dodeca-6,10-diene-11,12-dicarboxylate is sourced from PubChem (CID 10792702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).