(9aS)-8-acetyl-N-benzyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide

C24H21NO7 — CID 46830317

IUPAC(9aS)-8-acetyl-N-benzyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
SMILESCOc1cc(O)c2c(c1C(=O)NCc1ccccc1)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
InChIInChI=1S/C24H21NO7/c1-12(26)18-14(27)10-17-24(2,22(18)29)20-15(28)9-16(31-3)19(21(20)32-17)23(30)25-11-13-7-5-4-6-8-13/h4-10,27-28H,11H2,1-3H3,(H,25,30)/t24-/m1/s1
InChIKeyDLJMJMNOTDIFTH-XMMPIXPASA-N
MW435.43 g/mol
LogP2.85
Rot. Bonds5

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

(9aS)-8-acetyl-N-benzyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide (PubChem CID 46830317) has the molecular formula C24H21NO7 and a molecular weight of 435.43 g/mol. Its IUPAC name is (9aS)-8-acetyl-N-benzyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide.

Molecular Properties

Compound Name(9aS)-8-acetyl-N-benzyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
PubChem CID46830317
Molecular FormulaC24H21NO7
Molecular Weight435.43 g/mol
Exact Mass435.13
IUPAC Name(9aS)-8-acetyl-N-benzyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
SMILESCOc1cc(O)c2c(c1C(=O)NCc1ccccc1)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
InChIInChI=1S/C24H21NO7/c1-12(26)18-14(27)10-17-24(2,22(18)29)20-15(28)9-16(31-3)19(21(20)32-17)23(30)25-11-13-7-5-4-6-8-13/h4-10,27-28H,11H2,1-3H3,(H,25,30)/t24-/m1/s1
InChIKeyDLJMJMNOTDIFTH-XMMPIXPASA-N
XLogP2.85
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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5-adamantan-1-yl-N-(2,4-dihydroxybenzyl)-2-hydroxy-4-methoxybenzamide
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(9as)-8-Acetyl-N-[(2-Ethyl-4-Fluoronaphthalen-1-Yl)methyl]-1,7-Dihydroxy-3-Methoxy-9a-Methyl-9-Oxo-9,9a-Dihydrodibenzo[b,D]furan-4-Carboxamide
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3-adamantan-1-yl-N-(2,4-dihydroxybenzyl)-4-methoxybenzamide
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1,3-Dihydroisoindol-2-yl-(2-hydroxy-4-methoxy-5-propan-2-yl-phenyl)methanone
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(9aS)-8-Acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-N-(1-naphthylmethyl)-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide
CID 16066144
(9as)-8-Acetyl-N-[(2-Ethylnaphthalen-1-Yl)methyl]-1,7-Dihydroxy-3-Methoxy-9a-Methyl-9-Oxo-9,9a-Dihydrodibenzo[b,D]furan-4-Carboxamide
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N-ethyl-2,6-dihydroxy-5-[(4-methoxyphenyl)methyl]-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 24768285
(9as)-8-Acetyl-N-[(3-Ethoxynaphthalen-1-Yl)methyl]-1,7-Dihydroxy-3-Methoxy-9a-Methyl-9-Oxo-9,9a-Dihydrodibenzo[b,D]furan-4-Carboxamide
CID 56593158
Methyl 3-{4-[({[(9as)-8-Acetyl-1,7-Dihydroxy-3-Methoxy-9a-Methyl-9-Oxo-9,9a-Dihydrodibenzo[b,D]furan-4-Yl]carbonyl}amino)methyl]naphthalen-2-Yl}propanoate
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Frequently Asked Questions

What is the IUPAC name of (9aS)-8-acetyl-N-benzyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide?
The IUPAC name of (9aS)-8-acetyl-N-benzyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide (CID 46830317) is (9aS)-8-acetyl-N-benzyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide.
What is the SMILES notation for (9aS)-8-acetyl-N-benzyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide?
The canonical SMILES for (9aS)-8-acetyl-N-benzyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide is COc1cc(O)c2c(c1C(=O)NCc1ccccc1)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C.
What is the InChIKey of (9aS)-8-acetyl-N-benzyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide?
The InChIKey is DLJMJMNOTDIFTH-XMMPIXPASA-N. The full InChI is InChI=1S/C24H21NO7/c1-12(26)18-14(27)10-17-24(2,22(18)29)20-15(28)9-16(31-3)19(21(20)32-17)23(30)25-11-13-7-5-4-6-8-13/h4-10,27-28H,11H2,1-3H3,(H,25,30)/t24-/m1/s1.
What are the key properties of (9aS)-8-acetyl-N-benzyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide?
(9aS)-8-acetyl-N-benzyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide has a molecular weight of 435.43 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-8-acetyl-N-benzyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide is sourced from PubChem (CID 46830317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).