sodium 4,8-diacetyl-3-hydroxy-2,9a-dimethyl-7,9-dioxodibenzofuran-1-olate

C18H15NaO7 — CID 23688959

IUPACsodium 4,8-diacetyl-3-hydroxy-2,9a-dimethyl-7,9-dioxodibenzofuran-1-olate
SMILESCC(=O)c1c(O)c(C)c([O-])c2c1OC1=CC(=O)C(C(C)=O)C(=O)C12C.[Na+]
InChIInChI=1S/C18H16O7.Na/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24;/h5,11,22-23H,1-4H3;/q;+1/p-1
InChIKeyMKLQPOLHKMNWKN-UHFFFAOYSA-M
MW366.30 g/mol
LogP-2.13
Rot. Bonds2

About sodium 4,8-diacetyl-3-hydroxy-2,9a-dimethyl-7,9-dioxodibenzofuran-1-olate

sodium 4,8-diacetyl-3-hydroxy-2,9a-dimethyl-7,9-dioxodibenzofuran-1-olate (PubChem CID 23688959) has the molecular formula C18H15NaO7 and a molecular weight of 366.30 g/mol. Its IUPAC name is sodium 4,8-diacetyl-3-hydroxy-2,9a-dimethyl-7,9-dioxodibenzofuran-1-olate.

Molecular Properties

Compound Namesodium 4,8-diacetyl-3-hydroxy-2,9a-dimethyl-7,9-dioxodibenzofuran-1-olate
PubChem CID23688959
Molecular FormulaC18H15NaO7
Molecular Weight366.30 g/mol
Exact Mass366.07
IUPAC Namesodium 4,8-diacetyl-3-hydroxy-2,9a-dimethyl-7,9-dioxodibenzofuran-1-olate
SMILESCC(=O)c1c(O)c(C)c([O-])c2c1OC1=CC(=O)C(C(C)=O)C(=O)C12C.[Na+]
InChIInChI=1S/C18H16O7.Na/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24;/h5,11,22-23H,1-4H3;/q;+1/p-1
InChIKeyMKLQPOLHKMNWKN-UHFFFAOYSA-M
XLogP-2.13
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 5-2.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Usnicacidsodium
CID 87964517
2-[bis(2-hydroxyethyl)amino]ethanol;2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 6453219
6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[C-methyl-N-(2-sulfanylethyl)carbonimidoyl]dibenzofuran-1,3-dione
CID 123157720
N-[(E)-1-[(9bS)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-yl]ethylideneamino]pyridine-4-carboxamide
CID 11431186
(9aS)-8-acetyl-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxo-N-[(2,3,4,5,6-pentamethylphenyl)methyl]dibenzofuran-4-carboxamide
CID 90984483
(9aS)-8-acetyl-1-hydroxy-N-[(4-hydroxy-2,3,6-trimethylphenyl)methyl]-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
CID 91375577
copper;bis(2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one)
CID 71300508
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-(2-sulfanylethylamino)ethylidene]dibenzofuran-1,3-dione
CID 71582962
6-acetyl-7,9-dihydroxy-2-(1-methoxyethylidene)-8,9b-dimethyldibenzofuran-1,3-dione
CID 163192818
(9aS)-8-acetyl-N-(furan-3-ylmethyl)-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
CID 91937093
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-hydroxyethoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 110207677
(9aS)-8-acetyl-1-hydroxy-N-[(2-hydroxynaphthalen-1-yl)methyl]-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
CID 91272974

Frequently Asked Questions

What is the IUPAC name of sodium 4,8-diacetyl-3-hydroxy-2,9a-dimethyl-7,9-dioxodibenzofuran-1-olate?
The IUPAC name of sodium 4,8-diacetyl-3-hydroxy-2,9a-dimethyl-7,9-dioxodibenzofuran-1-olate (CID 23688959) is sodium 4,8-diacetyl-3-hydroxy-2,9a-dimethyl-7,9-dioxodibenzofuran-1-olate.
What is the SMILES notation for sodium 4,8-diacetyl-3-hydroxy-2,9a-dimethyl-7,9-dioxodibenzofuran-1-olate?
The canonical SMILES for sodium 4,8-diacetyl-3-hydroxy-2,9a-dimethyl-7,9-dioxodibenzofuran-1-olate is CC(=O)c1c(O)c(C)c([O-])c2c1OC1=CC(=O)C(C(C)=O)C(=O)C12C.[Na+].
What is the InChIKey of sodium 4,8-diacetyl-3-hydroxy-2,9a-dimethyl-7,9-dioxodibenzofuran-1-olate?
The InChIKey is MKLQPOLHKMNWKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16O7.Na/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24;/h5,11,22-23H,1-4H3;/q;+1/p-1.
What are the key properties of sodium 4,8-diacetyl-3-hydroxy-2,9a-dimethyl-7,9-dioxodibenzofuran-1-olate?
sodium 4,8-diacetyl-3-hydroxy-2,9a-dimethyl-7,9-dioxodibenzofuran-1-olate has a molecular weight of 366.30 g/mol, XLogP of -2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,8-diacetyl-3-hydroxy-2,9a-dimethyl-7,9-dioxodibenzofuran-1-olate is sourced from PubChem (CID 23688959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).