(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(2-methoxyphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide

C25H23NO8 — CID 86627085

IUPAC(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(2-methoxyphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide
SMILESCOc1ccccc1CNC(=O)c1c(OC)cc(O)c2c1OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
InChIInChI=1S/C25H23NO8/c1-12(27)19-14(28)10-18-25(2,23(19)30)21-15(29)9-17(33-4)20(22(21)34-18)24(31)26-11-13-7-5-6-8-16(13)32-3/h5-10,28-29H,11H2,1-4H3,(H,26,31)/t25-/m1/s1
InChIKeyDELCPSCXLFFXHR-RUZDIDTESA-N
MW465.46 g/mol
LogP2.86
Rot. Bonds6

About (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(2-methoxyphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide

(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(2-methoxyphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide (PubChem CID 86627085) has the molecular formula C25H23NO8 and a molecular weight of 465.46 g/mol. Its IUPAC name is (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(2-methoxyphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide.

Molecular Properties

Compound Name(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(2-methoxyphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide
PubChem CID86627085
Molecular FormulaC25H23NO8
Molecular Weight465.46 g/mol
Exact Mass465.14
IUPAC Name(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(2-methoxyphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide
SMILESCOc1ccccc1CNC(=O)c1c(OC)cc(O)c2c1OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
InChIInChI=1S/C25H23NO8/c1-12(27)19-14(28)10-18-25(2,23(19)30)21-15(29)9-17(33-4)20(22(21)34-18)24(31)26-11-13-7-5-6-8-16(13)32-3/h5-10,28-29H,11H2,1-4H3,(H,26,31)/t25-/m1/s1
InChIKeyDELCPSCXLFFXHR-RUZDIDTESA-N
XLogP2.86
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(2-methoxyphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(9aS)-8-acetyl-N-[(3-fluoro-2-methylphenyl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
CID 87502911
(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-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]dibenzofuran-4-carboxamide
CID 86627114
(9aS)-8-acetyl-N-[[4-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
CID 86627188
(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-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-N-(furan-3-ylmethyl)-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
CID 91937093
(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
copper;bis(2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one)
CID 71300508
(9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-methoxyphenoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 171135389
(2E)-6-acetyl-2-[1-[2-(3,4-dimethoxyphenyl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 110207391
3-hydroxy-N-[(2-methoxyphenyl)methyl]-2-methylbenzamide
CID 82786350

Frequently Asked Questions

What is the IUPAC name of (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(2-methoxyphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide?
The IUPAC name of (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(2-methoxyphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide (CID 86627085) is (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(2-methoxyphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide.
What is the SMILES notation for (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(2-methoxyphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide?
The canonical SMILES for (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(2-methoxyphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide is COc1ccccc1CNC(=O)c1c(OC)cc(O)c2c1OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C.
What is the InChIKey of (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(2-methoxyphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide?
The InChIKey is DELCPSCXLFFXHR-RUZDIDTESA-N. The full InChI is InChI=1S/C25H23NO8/c1-12(27)19-14(28)10-18-25(2,23(19)30)21-15(29)9-17(33-4)20(22(21)34-18)24(31)26-11-13-7-5-6-8-16(13)32-3/h5-10,28-29H,11H2,1-4H3,(H,26,31)/t25-/m1/s1.
What are the key properties of (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(2-methoxyphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide?
(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(2-methoxyphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide has a molecular weight of 465.46 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(2-methoxyphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide is sourced from PubChem (CID 86627085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).