2-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-5-hydroxybenzoic acid

C25H21NO9 — CID 171138486

IUPAC2-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-5-hydroxybenzoic acid
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3ccc(O)cc3C(=O)O)C(=O)[C@@]12C
InChIInChI=1S/C25H21NO9/c1-9-20(30)18(11(3)27)22-19(21(9)31)25(4)16(35-22)8-15(29)17(23(25)32)10(2)26-14-6-5-12(28)7-13(14)24(33)34/h5-8,26,28,30-31H,1-4H3,(H,33,34)/t25-/m0/s1
InChIKeyJFXVSAKNYUICKJ-VWLOTQADSA-N
MW479.44 g/mol
LogP3.08
Rot. Bonds4

About 2-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-5-hydroxybenzoic acid

2-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-5-hydroxybenzoic acid (PubChem CID 171138486) has the molecular formula C25H21NO9 and a molecular weight of 479.44 g/mol. Its IUPAC name is 2-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-5-hydroxybenzoic acid
PubChem CID171138486
Molecular FormulaC25H21NO9
Molecular Weight479.44 g/mol
Exact Mass479.12
IUPAC Name2-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-5-hydroxybenzoic acid
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3ccc(O)cc3C(=O)O)C(=O)[C@@]12C
InChIInChI=1S/C25H21NO9/c1-9-20(30)18(11(3)27)22-19(21(9)31)25(4)16(35-22)8-15(29)17(23(25)32)10(2)26-14-6-5-12(28)7-13(14)24(33)34/h5-8,26,28,30-31H,1-4H3,(H,33,34)/t25-/m0/s1
InChIKeyJFXVSAKNYUICKJ-VWLOTQADSA-N
XLogP3.08
TPSA170.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 53.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-2-hydroxy-3-methylbenzoic acid
CID 163093533
6-acetyl-7,9-dihydroxy-2-[1-(2-hydroxyanilino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 102125803
N-[4-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]phenyl]acetamide
CID 127252958
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(4-hydroxyphenyl)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 110206286
2-[4-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]phenyl]acetic acid
CID 171138463
(9bR)-6-acetyl-7,9-dihydroxy-2-[1-(4-methoxyanilino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 171135570
(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione
CID 171135583
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-(2-sulfanylethylamino)ethylidene]dibenzofuran-1,3-dione
CID 71582962
(2E,9bR)-6-acetyl-2-[1-(3-aminopropylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 11555347
2-[[2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 110207278
2-[[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]acetyl]amino]-3-hydroxypropanoic acid
CID 163090703
4-[5-[3-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-4-hydroxyphenyl]tetrazol-2-yl]butanoic acid
CID 163093442

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-5-hydroxybenzoic acid?
The IUPAC name of 2-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-5-hydroxybenzoic acid (CID 171138486) is 2-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-5-hydroxybenzoic acid?
The canonical SMILES for 2-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-5-hydroxybenzoic acid is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3ccc(O)cc3C(=O)O)C(=O)[C@@]12C.
What is the InChIKey of 2-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-5-hydroxybenzoic acid?
The InChIKey is JFXVSAKNYUICKJ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H21NO9/c1-9-20(30)18(11(3)27)22-19(21(9)31)25(4)16(35-22)8-15(29)17(23(25)32)10(2)26-14-6-5-12(28)7-13(14)24(33)34/h5-8,26,28,30-31H,1-4H3,(H,33,34)/t25-/m0/s1.
What are the key properties of 2-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-5-hydroxybenzoic acid?
2-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-5-hydroxybenzoic acid has a molecular weight of 479.44 g/mol, XLogP of 3.08, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-5-hydroxybenzoic acid is sourced from PubChem (CID 171138486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).