dimethyl (1R,11R)-13-[(4-methoxyphenyl)methyl]-5,7,12-trioxa-13-azatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),9-triene-14,14-dicarboxylate

C23H23NO8 — CID 101489912

IUPACdimethyl (1R,11R)-13-[(4-methoxyphenyl)methyl]-5,7,12-trioxa-13-azatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),9-triene-14,14-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2ON(Cc3ccc(OC)cc3)[C@@H]1c1cc3c(cc12)OCO3
InChIInChI=1S/C23H23NO8/c1-27-14-6-4-13(5-7-14)11-24-20-16-9-18-17(30-12-31-18)8-15(16)19(32-24)10-23(20,21(25)28-2)22(26)29-3/h4-9,19-20H,10-12H2,1-3H3/t19-,20-/m1/s1
InChIKeyUCCUMCOGMYYVIB-WOJBJXKFSA-N
MW441.44 g/mol
LogP2.69
Rot. Bonds5

About dimethyl (1R,11R)-13-[(4-methoxyphenyl)methyl]-5,7,12-trioxa-13-azatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),9-triene-14,14-dicarboxylate

dimethyl (1R,11R)-13-[(4-methoxyphenyl)methyl]-5,7,12-trioxa-13-azatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),9-triene-14,14-dicarboxylate (PubChem CID 101489912) has the molecular formula C23H23NO8 and a molecular weight of 441.44 g/mol. Its IUPAC name is dimethyl (1R,11R)-13-[(4-methoxyphenyl)methyl]-5,7,12-trioxa-13-azatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),9-triene-14,14-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,11R)-13-[(4-methoxyphenyl)methyl]-5,7,12-trioxa-13-azatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),9-triene-14,14-dicarboxylate
PubChem CID101489912
Molecular FormulaC23H23NO8
Molecular Weight441.44 g/mol
Exact Mass441.14
IUPAC Namedimethyl (1R,11R)-13-[(4-methoxyphenyl)methyl]-5,7,12-trioxa-13-azatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),9-triene-14,14-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2ON(Cc3ccc(OC)cc3)[C@@H]1c1cc3c(cc12)OCO3
InChIInChI=1S/C23H23NO8/c1-27-14-6-4-13(5-7-14)11-24-20-16-9-18-17(30-12-31-18)8-15(16)19(32-24)10-23(20,21(25)28-2)22(26)29-3/h4-9,19-20H,10-12H2,1-3H3/t19-,20-/m1/s1
InChIKeyUCCUMCOGMYYVIB-WOJBJXKFSA-N
XLogP2.69
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl (1R,11R)-13-[(4-methoxyphenyl)methyl]-5,7,12-trioxa-13-azatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),9-triene-14,14-dicarboxylate with MolForge

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Related Compounds

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CID 101489913
[(1R,2S,3S,4S,4aR,11bR)-2,3,4-triacetyloxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate
CID 11039264
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
2-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 110767410
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CID 96663913
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CID 15690617
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CID 110727590
N-(1,3-benzodioxol-5-yl)-2-[1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 75531893
N-(1,3-benzodioxol-5-yl)-2-[(4S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 71825917
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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,11R)-13-[(4-methoxyphenyl)methyl]-5,7,12-trioxa-13-azatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),9-triene-14,14-dicarboxylate?
The IUPAC name of dimethyl (1R,11R)-13-[(4-methoxyphenyl)methyl]-5,7,12-trioxa-13-azatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),9-triene-14,14-dicarboxylate (CID 101489912) is dimethyl (1R,11R)-13-[(4-methoxyphenyl)methyl]-5,7,12-trioxa-13-azatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),9-triene-14,14-dicarboxylate.
What is the SMILES notation for dimethyl (1R,11R)-13-[(4-methoxyphenyl)methyl]-5,7,12-trioxa-13-azatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),9-triene-14,14-dicarboxylate?
The canonical SMILES for dimethyl (1R,11R)-13-[(4-methoxyphenyl)methyl]-5,7,12-trioxa-13-azatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),9-triene-14,14-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H]2ON(Cc3ccc(OC)cc3)[C@@H]1c1cc3c(cc12)OCO3.
What is the InChIKey of dimethyl (1R,11R)-13-[(4-methoxyphenyl)methyl]-5,7,12-trioxa-13-azatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),9-triene-14,14-dicarboxylate?
The InChIKey is UCCUMCOGMYYVIB-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H23NO8/c1-27-14-6-4-13(5-7-14)11-24-20-16-9-18-17(30-12-31-18)8-15(16)19(32-24)10-23(20,21(25)28-2)22(26)29-3/h4-9,19-20H,10-12H2,1-3H3/t19-,20-/m1/s1.
What are the key properties of dimethyl (1R,11R)-13-[(4-methoxyphenyl)methyl]-5,7,12-trioxa-13-azatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),9-triene-14,14-dicarboxylate?
dimethyl (1R,11R)-13-[(4-methoxyphenyl)methyl]-5,7,12-trioxa-13-azatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),9-triene-14,14-dicarboxylate has a molecular weight of 441.44 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,11R)-13-[(4-methoxyphenyl)methyl]-5,7,12-trioxa-13-azatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),9-triene-14,14-dicarboxylate is sourced from PubChem (CID 101489912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).