dimethyl (2'R,5'S)-5,5-dimethyl-2'-morpholin-4-ylspiro[1,3-dioxane-2,8'-tricyclo[5.3.1.02,5]undec-3-ene]-3',4'-dicarboxylate

C24H35NO7 — CID 15505815

IUPACdimethyl (2'R,5'S)-5,5-dimethyl-2'-morpholin-4-ylspiro[1,3-dioxane-2,8'-tricyclo[5.3.1.02,5]undec-3-ene]-3',4'-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(N3CCOCC3)C3CCC4(OCC(C)(C)CO4)C(C3)C[C@@H]12
InChIInChI=1S/C24H35NO7/c1-22(2)13-31-23(32-14-22)6-5-15-11-16(23)12-17-18(20(26)28-3)19(21(27)29-4)24(15,17)25-7-9-30-10-8-25/h15-17H,5-14H2,1-4H3/t15?,16?,17-,24+/m0/s1
InChIKeyLWHLKDOEZIFYPN-GVEMPHDCSA-N
MW449.54 g/mol
LogP1.92
Rot. Bonds3

About dimethyl (2'R,5'S)-5,5-dimethyl-2'-morpholin-4-ylspiro[1,3-dioxane-2,8'-tricyclo[5.3.1.02,5]undec-3-ene]-3',4'-dicarboxylate

dimethyl (2'R,5'S)-5,5-dimethyl-2'-morpholin-4-ylspiro[1,3-dioxane-2,8'-tricyclo[5.3.1.02,5]undec-3-ene]-3',4'-dicarboxylate (PubChem CID 15505815) has the molecular formula C24H35NO7 and a molecular weight of 449.54 g/mol. Its IUPAC name is dimethyl (2'R,5'S)-5,5-dimethyl-2'-morpholin-4-ylspiro[1,3-dioxane-2,8'-tricyclo[5.3.1.02,5]undec-3-ene]-3',4'-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2'R,5'S)-5,5-dimethyl-2'-morpholin-4-ylspiro[1,3-dioxane-2,8'-tricyclo[5.3.1.02,5]undec-3-ene]-3',4'-dicarboxylate
PubChem CID15505815
Molecular FormulaC24H35NO7
Molecular Weight449.54 g/mol
Exact Mass449.24
IUPAC Namedimethyl (2'R,5'S)-5,5-dimethyl-2'-morpholin-4-ylspiro[1,3-dioxane-2,8'-tricyclo[5.3.1.02,5]undec-3-ene]-3',4'-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(N3CCOCC3)C3CCC4(OCC(C)(C)CO4)C(C3)C[C@@H]12
InChIInChI=1S/C24H35NO7/c1-22(2)13-31-23(32-14-22)6-5-15-11-16(23)12-17-18(20(26)28-3)19(21(27)29-4)24(15,17)25-7-9-30-10-8-25/h15-17H,5-14H2,1-4H3/t15?,16?,17-,24+/m0/s1
InChIKeyLWHLKDOEZIFYPN-GVEMPHDCSA-N
XLogP1.92
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze dimethyl (2'R,5'S)-5,5-dimethyl-2'-morpholin-4-ylspiro[1,3-dioxane-2,8'-tricyclo[5.3.1.02,5]undec-3-ene]-3',4'-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2'R,5'S)-5,5-dimethyl-2'-morpholin-4-ylspiro[1,3-dioxane-2,8'-tricyclo[5.3.1.02,5]undec-3-ene]-3',4'-dicarboxylate?
The IUPAC name of dimethyl (2'R,5'S)-5,5-dimethyl-2'-morpholin-4-ylspiro[1,3-dioxane-2,8'-tricyclo[5.3.1.02,5]undec-3-ene]-3',4'-dicarboxylate (CID 15505815) is dimethyl (2'R,5'S)-5,5-dimethyl-2'-morpholin-4-ylspiro[1,3-dioxane-2,8'-tricyclo[5.3.1.02,5]undec-3-ene]-3',4'-dicarboxylate.
What is the SMILES notation for dimethyl (2'R,5'S)-5,5-dimethyl-2'-morpholin-4-ylspiro[1,3-dioxane-2,8'-tricyclo[5.3.1.02,5]undec-3-ene]-3',4'-dicarboxylate?
The canonical SMILES for dimethyl (2'R,5'S)-5,5-dimethyl-2'-morpholin-4-ylspiro[1,3-dioxane-2,8'-tricyclo[5.3.1.02,5]undec-3-ene]-3',4'-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@]2(N3CCOCC3)C3CCC4(OCC(C)(C)CO4)C(C3)C[C@@H]12.
What is the InChIKey of dimethyl (2'R,5'S)-5,5-dimethyl-2'-morpholin-4-ylspiro[1,3-dioxane-2,8'-tricyclo[5.3.1.02,5]undec-3-ene]-3',4'-dicarboxylate?
The InChIKey is LWHLKDOEZIFYPN-GVEMPHDCSA-N. The full InChI is InChI=1S/C24H35NO7/c1-22(2)13-31-23(32-14-22)6-5-15-11-16(23)12-17-18(20(26)28-3)19(21(27)29-4)24(15,17)25-7-9-30-10-8-25/h15-17H,5-14H2,1-4H3/t15?,16?,17-,24+/m0/s1.
What are the key properties of dimethyl (2'R,5'S)-5,5-dimethyl-2'-morpholin-4-ylspiro[1,3-dioxane-2,8'-tricyclo[5.3.1.02,5]undec-3-ene]-3',4'-dicarboxylate?
dimethyl (2'R,5'S)-5,5-dimethyl-2'-morpholin-4-ylspiro[1,3-dioxane-2,8'-tricyclo[5.3.1.02,5]undec-3-ene]-3',4'-dicarboxylate has a molecular weight of 449.54 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2'R,5'S)-5,5-dimethyl-2'-morpholin-4-ylspiro[1,3-dioxane-2,8'-tricyclo[5.3.1.02,5]undec-3-ene]-3',4'-dicarboxylate is sourced from PubChem (CID 15505815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).