6-acetyl-2-(1-aminoethylidene)-9-hydroxy-8,9b-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydibenzofuran-1,3-dione

C24H27NO11 — CID 131883875

IUPAC6-acetyl-2-(1-aminoethylidene)-9-hydroxy-8,9b-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydibenzofuran-1,3-dione
SMILESCC(=O)c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)N)C(=O)C12C
InChIInChI=1S/C24H27NO11/c1-7-16(29)15-21(35-12-5-10(28)13(8(2)25)22(33)24(12,15)4)14(9(3)27)20(7)36-23-19(32)18(31)17(30)11(6-26)34-23/h5,11,17-19,23,26,29-32H,6,25H2,1-4H3/t11-,17-,18+,19-,23+,24?/m1/s1
InChIKeyCIARKHUADCATCL-GPYADVKMSA-N
MW505.48 g/mol
LogP-1.00
Rot. Bonds4

About 6-acetyl-2-(1-aminoethylidene)-9-hydroxy-8,9b-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydibenzofuran-1,3-dione

6-acetyl-2-(1-aminoethylidene)-9-hydroxy-8,9b-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydibenzofuran-1,3-dione (PubChem CID 131883875) has the molecular formula C24H27NO11 and a molecular weight of 505.48 g/mol. Its IUPAC name is 6-acetyl-2-(1-aminoethylidene)-9-hydroxy-8,9b-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydibenzofuran-1,3-dione.

Molecular Properties

Compound Name6-acetyl-2-(1-aminoethylidene)-9-hydroxy-8,9b-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydibenzofuran-1,3-dione
PubChem CID131883875
Molecular FormulaC24H27NO11
Molecular Weight505.48 g/mol
Exact Mass505.16
IUPAC Name6-acetyl-2-(1-aminoethylidene)-9-hydroxy-8,9b-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydibenzofuran-1,3-dione
SMILESCC(=O)c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)N)C(=O)C12C
InChIInChI=1S/C24H27NO11/c1-7-16(29)15-21(35-12-5-10(28)13(8(2)25)22(33)24(12,15)4)14(9(3)27)20(7)36-23-19(32)18(31)17(30)11(6-26)34-23/h5,11,17-19,23,26,29-32H,6,25H2,1-4H3/t11-,17-,18+,19-,23+,24?/m1/s1
InChIKeyCIARKHUADCATCL-GPYADVKMSA-N
XLogP-1.00
TPSA206.07 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500505.48
LogP ≤ 5-1.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-acetyl-2-(1-aminoethylidene)-9-hydroxy-8,9b-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydibenzofuran-1,3-dione with MolForge

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Related Compounds

1-[2,4-dihydroxy-3,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butan-1-one
CID 162954788
6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[4-[2-(2H-tetrazol-5-yl)ethyl]anilino]ethylidene]dibenzofuran-1,3-dione
CID 163093577
2-[[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]acetyl]amino]-3-hydroxypropanoic acid
CID 163090703
1-[2-hydroxy-3,5-dimethyl-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-methylbutan-1-one
CID 163026923
1-[1-hydroxy-8-methoxy-3-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone
CID 162930933
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(4-hydroxyphenyl)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 110206286
(2S)-5-hydroxy-6,8-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
CID 71521564
(2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(1-oxido-1-oxo-2,3,4,5-tetrahydrothiophen-3-yl)methylamino]ethylidene]dibenzofuran-1,3-dione
CID 122170124
[2,6-dihydroxy-3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone
CID 85130465
N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-3-amino-1H-1,2,4-triazole-5-carboxamide
CID 163091221
1-[2,4-dihydroxy-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 124869947
1-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 78171443

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-(1-aminoethylidene)-9-hydroxy-8,9b-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydibenzofuran-1,3-dione?
The IUPAC name of 6-acetyl-2-(1-aminoethylidene)-9-hydroxy-8,9b-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydibenzofuran-1,3-dione (CID 131883875) is 6-acetyl-2-(1-aminoethylidene)-9-hydroxy-8,9b-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydibenzofuran-1,3-dione.
What is the SMILES notation for 6-acetyl-2-(1-aminoethylidene)-9-hydroxy-8,9b-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydibenzofuran-1,3-dione?
The canonical SMILES for 6-acetyl-2-(1-aminoethylidene)-9-hydroxy-8,9b-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydibenzofuran-1,3-dione is CC(=O)c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)N)C(=O)C12C.
What is the InChIKey of 6-acetyl-2-(1-aminoethylidene)-9-hydroxy-8,9b-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydibenzofuran-1,3-dione?
The InChIKey is CIARKHUADCATCL-GPYADVKMSA-N. The full InChI is InChI=1S/C24H27NO11/c1-7-16(29)15-21(35-12-5-10(28)13(8(2)25)22(33)24(12,15)4)14(9(3)27)20(7)36-23-19(32)18(31)17(30)11(6-26)34-23/h5,11,17-19,23,26,29-32H,6,25H2,1-4H3/t11-,17-,18+,19-,23+,24?/m1/s1.
What are the key properties of 6-acetyl-2-(1-aminoethylidene)-9-hydroxy-8,9b-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydibenzofuran-1,3-dione?
6-acetyl-2-(1-aminoethylidene)-9-hydroxy-8,9b-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydibenzofuran-1,3-dione has a molecular weight of 505.48 g/mol, XLogP of -1.00, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-(1-aminoethylidene)-9-hydroxy-8,9b-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydibenzofuran-1,3-dione is sourced from PubChem (CID 131883875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).