5-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]pentanoic acid

C23H25NO8 — CID 124878785

IUPAC5-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]pentanoic acid
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCCC(=O)O)C(=O)[C@@]12C
InChIInChI=1S/C23H25NO8/c1-10-19(29)17(12(3)25)21-18(20(10)30)23(4)14(32-21)9-13(26)16(22(23)31)11(2)24-8-6-5-7-15(27)28/h9,24,29-30H,5-8H2,1-4H3,(H,27,28)/b16-11+/t23-/m0/s1
InChIKeyNDECAKZQMZKBRI-LJJIPZOBSA-N
MW443.45 g/mol
LogP2.41
Rot. Bonds7

About 5-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]pentanoic acid

5-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]pentanoic acid (PubChem CID 124878785) has the molecular formula C23H25NO8 and a molecular weight of 443.45 g/mol. Its IUPAC name is 5-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]pentanoic acid
PubChem CID124878785
Molecular FormulaC23H25NO8
Molecular Weight443.45 g/mol
Exact Mass443.16
IUPAC Name5-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]pentanoic acid
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCCC(=O)O)C(=O)[C@@]12C
InChIInChI=1S/C23H25NO8/c1-10-19(29)17(12(3)25)21-18(20(10)30)23(4)14(32-21)9-13(26)16(22(23)31)11(2)24-8-6-5-7-15(27)28/h9,24,29-30H,5-8H2,1-4H3,(H,27,28)/b16-11+/t23-/m0/s1
InChIKeyNDECAKZQMZKBRI-LJJIPZOBSA-N
XLogP2.41
TPSA150.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(2E,9bR)-6-acetyl-2-[1-(8-aminooctylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 11548782
6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-(3-phenylpropylamino)ethylidene]dibenzofuran-1,3-dione
CID 163089864
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-hydroxyethoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 110207677
(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]ethylidene]dibenzofuran-1,3-dione
CID 171135459
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-(2-indol-1-ylethylamino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 110206553
(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[3-(1-methylbenzimidazol-2-yl)propylamino]ethylidene]dibenzofuran-1,3-dione
CID 171135412
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
(9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-methoxyphenoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 171135389
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione
CID 110206584
3-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 110207285
(9bR)-6-acetyl-2-[1-[[3-(furan-2-yl)-4-phenylbutyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 171135381

Frequently Asked Questions

What is the IUPAC name of 5-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]pentanoic acid?
The IUPAC name of 5-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]pentanoic acid (CID 124878785) is 5-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]pentanoic acid?
The canonical SMILES for 5-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]pentanoic acid is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCCC(=O)O)C(=O)[C@@]12C.
What is the InChIKey of 5-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]pentanoic acid?
The InChIKey is NDECAKZQMZKBRI-LJJIPZOBSA-N. The full InChI is InChI=1S/C23H25NO8/c1-10-19(29)17(12(3)25)21-18(20(10)30)23(4)14(32-21)9-13(26)16(22(23)31)11(2)24-8-6-5-7-15(27)28/h9,24,29-30H,5-8H2,1-4H3,(H,27,28)/b16-11+/t23-/m0/s1.
What are the key properties of 5-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]pentanoic acid?
5-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]pentanoic acid has a molecular weight of 443.45 g/mol, XLogP of 2.41, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]pentanoic acid is sourced from PubChem (CID 124878785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).