2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]acetic acid;N,N-diethylethanamine

C26H34N2O8 — CID 72706952

IUPAC2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]acetic acid;N,N-diethylethanamine
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC(=O)O)C(=O)[C@@]12C.CCN(CC)CC
InChIInChI=1S/C20H19NO8.C6H15N/c1-7-16(26)14(9(3)22)18-15(17(7)27)20(4)11(29-18)5-10(23)13(19(20)28)8(2)21-6-12(24)25;1-4-7(5-2)6-3/h5,21,26-27H,6H2,1-4H3,(H,24,25);4-6H2,1-3H3/b13-8+;/t20-;/m0./s1
InChIKeyDDJGNOFFDSPNCH-PRYJTZKFSA-N
MW502.56 g/mol
LogP2.59
Rot. Bonds7

About 2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]acetic acid;N,N-diethylethanamine

2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]acetic acid;N,N-diethylethanamine (PubChem CID 72706952) has the molecular formula C26H34N2O8 and a molecular weight of 502.56 g/mol. Its IUPAC name is 2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]acetic acid;N,N-diethylethanamine.

Molecular Properties

Compound Name2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]acetic acid;N,N-diethylethanamine
PubChem CID72706952
Molecular FormulaC26H34N2O8
Molecular Weight502.56 g/mol
Exact Mass502.23
IUPAC Name2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]acetic acid;N,N-diethylethanamine
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC(=O)O)C(=O)[C@@]12C.CCN(CC)CC
InChIInChI=1S/C20H19NO8.C6H15N/c1-7-16(26)14(9(3)22)18-15(17(7)27)20(4)11(29-18)5-10(23)13(19(20)28)8(2)21-6-12(24)25;1-4-7(5-2)6-3/h5,21,26-27H,6H2,1-4H3,(H,24,25);4-6H2,1-3H3/b13-8+;/t20-;/m0./s1
InChIKeyDDJGNOFFDSPNCH-PRYJTZKFSA-N
XLogP2.59
TPSA153.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]acetic acid;N,N-diethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]acetic acid;N,N-diethylethanamine?
The IUPAC name of 2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]acetic acid;N,N-diethylethanamine (CID 72706952) is 2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]acetic acid;N,N-diethylethanamine.
What is the SMILES notation for 2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]acetic acid;N,N-diethylethanamine?
The canonical SMILES for 2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]acetic acid;N,N-diethylethanamine is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC(=O)O)C(=O)[C@@]12C.CCN(CC)CC.
What is the InChIKey of 2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]acetic acid;N,N-diethylethanamine?
The InChIKey is DDJGNOFFDSPNCH-PRYJTZKFSA-N. The full InChI is InChI=1S/C20H19NO8.C6H15N/c1-7-16(26)14(9(3)22)18-15(17(7)27)20(4)11(29-18)5-10(23)13(19(20)28)8(2)21-6-12(24)25;1-4-7(5-2)6-3/h5,21,26-27H,6H2,1-4H3,(H,24,25);4-6H2,1-3H3/b13-8+;/t20-;/m0./s1.
What are the key properties of 2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]acetic acid;N,N-diethylethanamine?
2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]acetic acid;N,N-diethylethanamine has a molecular weight of 502.56 g/mol, XLogP of 2.59, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]acetic acid;N,N-diethylethanamine is sourced from PubChem (CID 72706952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).