(9aS)-8-acetyl-3-methoxy-9a-methyl-7,9-dioxo-1-propoxydibenzofuran-4-carboxamide

C20H21NO7 — CID 90715860

IUPAC(9aS)-8-acetyl-3-methoxy-9a-methyl-7,9-dioxo-1-propoxydibenzofuran-4-carboxamide
SMILESCCCOc1cc(OC)c(C(N)=O)c2c1[C@]1(C)C(=O)C(C(C)=O)C(=O)C=C1O2
InChIInChI=1S/C20H21NO7/c1-5-6-27-12-8-11(26-4)15(19(21)25)17-16(12)20(3)13(28-17)7-10(23)14(9(2)22)18(20)24/h7-8,14H,5-6H2,1-4H3,(H2,21,25)/t14?,20-/m1/s1
InChIKeyNGSPMAGNJNQTLU-YBMSBYLISA-N
MW387.39 g/mol
LogP1.47
Rot. Bonds6

About (9aS)-8-acetyl-3-methoxy-9a-methyl-7,9-dioxo-1-propoxydibenzofuran-4-carboxamide

(9aS)-8-acetyl-3-methoxy-9a-methyl-7,9-dioxo-1-propoxydibenzofuran-4-carboxamide (PubChem CID 90715860) has the molecular formula C20H21NO7 and a molecular weight of 387.39 g/mol. Its IUPAC name is (9aS)-8-acetyl-3-methoxy-9a-methyl-7,9-dioxo-1-propoxydibenzofuran-4-carboxamide.

Molecular Properties

Compound Name(9aS)-8-acetyl-3-methoxy-9a-methyl-7,9-dioxo-1-propoxydibenzofuran-4-carboxamide
PubChem CID90715860
Molecular FormulaC20H21NO7
Molecular Weight387.39 g/mol
Exact Mass387.13
IUPAC Name(9aS)-8-acetyl-3-methoxy-9a-methyl-7,9-dioxo-1-propoxydibenzofuran-4-carboxamide
SMILESCCCOc1cc(OC)c(C(N)=O)c2c1[C@]1(C)C(=O)C(C(C)=O)C(=O)C=C1O2
InChIInChI=1S/C20H21NO7/c1-5-6-27-12-8-11(26-4)15(19(21)25)17-16(12)20(3)13(28-17)7-10(23)14(9(2)22)18(20)24/h7-8,14H,5-6H2,1-4H3,(H2,21,25)/t14?,20-/m1/s1
InChIKeyNGSPMAGNJNQTLU-YBMSBYLISA-N
XLogP1.47
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 51.47
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

(9aS)-8-acetyl-1-hydroxy-N-[(4-hydroxy-2,3,6-trimethylphenyl)methyl]-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
CID 91375577
sodium 4,8-diacetyl-3-hydroxy-2,9a-dimethyl-7,9-dioxodibenzofuran-1-olate
CID 23688959
1-hydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
CID 141170758
1-[2-methoxy-6-(2-propoxyethoxy)phenyl]ethanone
CID 113388904
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl chloride
CID 82042141
4-methoxy-3-pentoxybenzamide
CID 82041442
2-phenyl-6-propoxybenzamide
CID 57275841
5-[(4-methoxy-3-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598244
2-bromo-4,5-dipropoxybenzamide
CID 82552405
4-amino-3-propoxybenzamide
CID 63356295
N-[acetamido-(4-methoxy-3-propoxyphenyl)methyl]acetamide
CID 18889979
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154

Frequently Asked Questions

What is the IUPAC name of (9aS)-8-acetyl-3-methoxy-9a-methyl-7,9-dioxo-1-propoxydibenzofuran-4-carboxamide?
The IUPAC name of (9aS)-8-acetyl-3-methoxy-9a-methyl-7,9-dioxo-1-propoxydibenzofuran-4-carboxamide (CID 90715860) is (9aS)-8-acetyl-3-methoxy-9a-methyl-7,9-dioxo-1-propoxydibenzofuran-4-carboxamide.
What is the SMILES notation for (9aS)-8-acetyl-3-methoxy-9a-methyl-7,9-dioxo-1-propoxydibenzofuran-4-carboxamide?
The canonical SMILES for (9aS)-8-acetyl-3-methoxy-9a-methyl-7,9-dioxo-1-propoxydibenzofuran-4-carboxamide is CCCOc1cc(OC)c(C(N)=O)c2c1[C@]1(C)C(=O)C(C(C)=O)C(=O)C=C1O2.
What is the InChIKey of (9aS)-8-acetyl-3-methoxy-9a-methyl-7,9-dioxo-1-propoxydibenzofuran-4-carboxamide?
The InChIKey is NGSPMAGNJNQTLU-YBMSBYLISA-N. The full InChI is InChI=1S/C20H21NO7/c1-5-6-27-12-8-11(26-4)15(19(21)25)17-16(12)20(3)13(28-17)7-10(23)14(9(2)22)18(20)24/h7-8,14H,5-6H2,1-4H3,(H2,21,25)/t14?,20-/m1/s1.
What are the key properties of (9aS)-8-acetyl-3-methoxy-9a-methyl-7,9-dioxo-1-propoxydibenzofuran-4-carboxamide?
(9aS)-8-acetyl-3-methoxy-9a-methyl-7,9-dioxo-1-propoxydibenzofuran-4-carboxamide has a molecular weight of 387.39 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-8-acetyl-3-methoxy-9a-methyl-7,9-dioxo-1-propoxydibenzofuran-4-carboxamide is sourced from PubChem (CID 90715860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).