Usnicacidsodium

C18H16NaO7 — CID 87964517

IUPAC—
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;
InChIKeyYGZOLUSJFYDOMD-UHFFFAOYSA-N
MW367.31 g/mol
LogP1.12
Rot. Bonds2

About Usnicacidsodium

Usnicacidsodium (PubChem CID 87964517) has the molecular formula C18H16NaO7 and a molecular weight of 367.31 g/mol.

Molecular Properties

Compound NameUsnicacidsodium
PubChem CID87964517
Molecular FormulaC18H16NaO7
Molecular Weight367.31 g/mol
Exact Mass367.08
IUPAC Name—
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;
InChIKeyYGZOLUSJFYDOMD-UHFFFAOYSA-N
XLogP1.12
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(2-hydroxyethyl)amino]ethanol;2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 6453219
sodium 4,8-diacetyl-3-hydroxy-2,9a-dimethyl-7,9-dioxodibenzofuran-1-olate
CID 23688959
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
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-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxo-N-[(2,3,4,5,6-pentamethylphenyl)methyl]dibenzofuran-4-carboxamide
CID 90984483
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-hydroxyethoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 110207677
(2E,9bR)-6-acetyl-2-[1-(3-aminopropylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 11555347
N-[4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]phenyl]acetamide
CID 163021379
N-[4-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]phenyl]acetamide
CID 127252958

Frequently Asked Questions

What is the IUPAC name of Usnicacidsodium?
The IUPAC name of Usnicacidsodium (CID 87964517) is not available.
What is the SMILES notation for Usnicacidsodium?
The canonical SMILES for Usnicacidsodium 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 Usnicacidsodium?
The InChIKey is YGZOLUSJFYDOMD-UHFFFAOYSA-N. 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;.
What are the key properties of Usnicacidsodium?
Usnicacidsodium has a molecular weight of 367.31 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Usnicacidsodium is sourced from PubChem (CID 87964517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).