(9aS)-8-acetyl-N-(furan-3-ylmethyl)-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide

C22H19NO8 — CID 91937093

IUPAC(9aS)-8-acetyl-N-(furan-3-ylmethyl)-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
SMILESCOc1cc(O)c2c(c1C(=O)NCc1ccoc1)OC1=CC(=O)C(C(C)=O)C(=O)[C@]12C
InChIInChI=1S/C22H19NO8/c1-10(24)16-12(25)7-15-22(2,20(16)27)18-13(26)6-14(29-3)17(19(18)31-15)21(28)23-8-11-4-5-30-9-11/h4-7,9,16,26H,8H2,1-3H3,(H,23,28)/t16?,22-/m1/s1
InChIKeyWHSFRVJGLYSTGR-VXNXSFHZSA-N
MW425.39 g/mol
LogP1.81
Rot. Bonds5

About (9aS)-8-acetyl-N-(furan-3-ylmethyl)-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide

(9aS)-8-acetyl-N-(furan-3-ylmethyl)-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide (PubChem CID 91937093) has the molecular formula C22H19NO8 and a molecular weight of 425.39 g/mol. Its IUPAC name is (9aS)-8-acetyl-N-(furan-3-ylmethyl)-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide.

Molecular Properties

Compound Name(9aS)-8-acetyl-N-(furan-3-ylmethyl)-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
PubChem CID91937093
Molecular FormulaC22H19NO8
Molecular Weight425.39 g/mol
Exact Mass425.11
IUPAC Name(9aS)-8-acetyl-N-(furan-3-ylmethyl)-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
SMILESCOc1cc(O)c2c(c1C(=O)NCc1ccoc1)OC1=CC(=O)C(C(C)=O)C(=O)[C@]12C
InChIInChI=1S/C22H19NO8/c1-10(24)16-12(25)7-15-22(2,20(16)27)18-13(26)6-14(29-3)17(19(18)31-15)21(28)23-8-11-4-5-30-9-11/h4-7,9,16,26H,8H2,1-3H3,(H,23,28)/t16?,22-/m1/s1
InChIKeyWHSFRVJGLYSTGR-VXNXSFHZSA-N
XLogP1.81
TPSA132.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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-[(2-hydroxynaphthalen-1-yl)methyl]-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
CID 91272974
(9aS)-8-acetyl-1-hydroxy-N-[(4-hydroxy-2,3,6-trimethylphenyl)methyl]-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
CID 91375577
(9aS)-8-acetyl-N-[(4-bromonaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
CID 91051266
(9aS)-8-acetyl-N-[(2-ethyl-6,8-difluoronaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
CID 90955782
(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(2-methoxyphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide
CID 86627085
(9aS)-8-acetyl-N-[(2,6-dichlorophenyl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
CID 87503163
(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2,3,4,5,6-pentafluorophenyl)methyl]dibenzofuran-4-carboxamide
CID 87502533
(9aS)-8-acetyl-3-methoxy-9a-methyl-7,9-dioxo-1-propoxydibenzofuran-4-carboxamide
CID 90715860
(8E,9aS)-8-[1-(cyclopropylmethoxyamino)ethylidene]-1-hydroxy-3-methoxy-9a-methyl-N-[(2-methylnaphthalen-1-yl)methyl]-7,9-dioxodibenzofuran-4-carboxamide
CID 87502299
(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2,4,6-trifluorophenyl)methyl]dibenzofuran-4-carboxamide
CID 86627117
(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]dibenzofuran-4-carboxamide
CID 86627114

Frequently Asked Questions

What is the IUPAC name of (9aS)-8-acetyl-N-(furan-3-ylmethyl)-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide?
The IUPAC name of (9aS)-8-acetyl-N-(furan-3-ylmethyl)-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide (CID 91937093) is (9aS)-8-acetyl-N-(furan-3-ylmethyl)-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide.
What is the SMILES notation for (9aS)-8-acetyl-N-(furan-3-ylmethyl)-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide?
The canonical SMILES for (9aS)-8-acetyl-N-(furan-3-ylmethyl)-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide is COc1cc(O)c2c(c1C(=O)NCc1ccoc1)OC1=CC(=O)C(C(C)=O)C(=O)[C@]12C.
What is the InChIKey of (9aS)-8-acetyl-N-(furan-3-ylmethyl)-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide?
The InChIKey is WHSFRVJGLYSTGR-VXNXSFHZSA-N. The full InChI is InChI=1S/C22H19NO8/c1-10(24)16-12(25)7-15-22(2,20(16)27)18-13(26)6-14(29-3)17(19(18)31-15)21(28)23-8-11-4-5-30-9-11/h4-7,9,16,26H,8H2,1-3H3,(H,23,28)/t16?,22-/m1/s1.
What are the key properties of (9aS)-8-acetyl-N-(furan-3-ylmethyl)-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide?
(9aS)-8-acetyl-N-(furan-3-ylmethyl)-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide has a molecular weight of 425.39 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-8-acetyl-N-(furan-3-ylmethyl)-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide is sourced from PubChem (CID 91937093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).