ditert-butyl (10R,11R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate

C21H28O7 — CID 135024307

IUPACditert-butyl (10R,11R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@@H](C(=O)OC(C)(C)C)C2OC(=O)C1(C)C1=C2C(=O)CC1
InChIInChI=1S/C21H28O7/c1-19(2,3)27-16(23)13-14(17(24)28-20(4,5)6)21(7)10-8-9-11(22)12(10)15(13)26-18(21)25/h13-15H,8-9H2,1-7H3/t13-,14+,15?,21?/m1/s1
InChIKeyMGGZDGRAQYESGD-XSRNVGCMSA-N
MW392.45 g/mol
LogP2.51
Rot. Bonds2

About ditert-butyl (10R,11R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate

ditert-butyl (10R,11R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate (PubChem CID 135024307) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is ditert-butyl (10R,11R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (10R,11R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate
PubChem CID135024307
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Nameditert-butyl (10R,11R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@@H](C(=O)OC(C)(C)C)C2OC(=O)C1(C)C1=C2C(=O)CC1
InChIInChI=1S/C21H28O7/c1-19(2,3)27-16(23)13-14(17(24)28-20(4,5)6)21(7)10-8-9-11(22)12(10)15(13)26-18(21)25/h13-15H,8-9H2,1-7H3/t13-,14+,15?,21?/m1/s1
InChIKeyMGGZDGRAQYESGD-XSRNVGCMSA-N
XLogP2.51
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (10R,11R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate?
The IUPAC name of ditert-butyl (10R,11R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate (CID 135024307) is ditert-butyl (10R,11R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate.
What is the SMILES notation for ditert-butyl (10R,11R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate?
The canonical SMILES for ditert-butyl (10R,11R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1[C@@H](C(=O)OC(C)(C)C)C2OC(=O)C1(C)C1=C2C(=O)CC1.
What is the InChIKey of ditert-butyl (10R,11R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate?
The InChIKey is MGGZDGRAQYESGD-XSRNVGCMSA-N. The full InChI is InChI=1S/C21H28O7/c1-19(2,3)27-16(23)13-14(17(24)28-20(4,5)6)21(7)10-8-9-11(22)12(10)15(13)26-18(21)25/h13-15H,8-9H2,1-7H3/t13-,14+,15?,21?/m1/s1.
What are the key properties of ditert-butyl (10R,11R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate?
ditert-butyl (10R,11R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate has a molecular weight of 392.45 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (10R,11R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate is sourced from PubChem (CID 135024307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).