(9aS)-8-acetyl-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxo-N-[(2,3,4,5,6-pentamethylphenyl)methyl]dibenzofuran-4-carboxamide

C29H31NO7 — CID 90984483

IUPAC(9aS)-8-acetyl-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxo-N-[(2,3,4,5,6-pentamethylphenyl)methyl]dibenzofuran-4-carboxamide
SMILESCOc1cc(O)c2c(c1C(=O)NCc1c(C)c(C)c(C)c(C)c1C)OC1=CC(=O)C(C(C)=O)C(=O)[C@]12C
InChIInChI=1S/C29H31NO7/c1-12-13(2)15(4)18(16(5)14(12)3)11-30-28(35)24-21(36-8)9-20(33)25-26(24)37-22-10-19(32)23(17(6)31)27(34)29(22,25)7/h9-10,23,33H,11H2,1-8H3,(H,30,35)/t23?,29-/m1/s1
InChIKeyUCBVKXLEXVFSPO-GJQLDDCUSA-N
MW505.57 g/mol
LogP3.76
Rot. Bonds5

About (9aS)-8-acetyl-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxo-N-[(2,3,4,5,6-pentamethylphenyl)methyl]dibenzofuran-4-carboxamide

(9aS)-8-acetyl-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxo-N-[(2,3,4,5,6-pentamethylphenyl)methyl]dibenzofuran-4-carboxamide (PubChem CID 90984483) has the molecular formula C29H31NO7 and a molecular weight of 505.57 g/mol. Its IUPAC name is (9aS)-8-acetyl-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxo-N-[(2,3,4,5,6-pentamethylphenyl)methyl]dibenzofuran-4-carboxamide.

Molecular Properties

Compound Name(9aS)-8-acetyl-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxo-N-[(2,3,4,5,6-pentamethylphenyl)methyl]dibenzofuran-4-carboxamide
PubChem CID90984483
Molecular FormulaC29H31NO7
Molecular Weight505.57 g/mol
Exact Mass505.21
IUPAC Name(9aS)-8-acetyl-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxo-N-[(2,3,4,5,6-pentamethylphenyl)methyl]dibenzofuran-4-carboxamide
SMILESCOc1cc(O)c2c(c1C(=O)NCc1c(C)c(C)c(C)c(C)c1C)OC1=CC(=O)C(C(C)=O)C(=O)[C@]12C
InChIInChI=1S/C29H31NO7/c1-12-13(2)15(4)18(16(5)14(12)3)11-30-28(35)24-21(36-8)9-20(33)25-26(24)37-22-10-19(32)23(17(6)31)27(34)29(22,25)7/h9-10,23,33H,11H2,1-8H3,(H,30,35)/t23?,29-/m1/s1
InChIKeyUCBVKXLEXVFSPO-GJQLDDCUSA-N
XLogP3.76
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 53.76
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

(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-1-hydroxy-N-[(2-hydroxynaphthalen-1-yl)methyl]-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
CID 91272974
(9aS)-8-acetyl-N-(furan-3-ylmethyl)-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
CID 91937093
(9aS)-8-acetyl-N-[(4-chloro-2-methylnaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
CID 91074912
(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-N-[(4-bromonaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
CID 91051266
(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-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-[(2,4,6-trifluorophenyl)methyl]dibenzofuran-4-carboxamide
CID 86627117
(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(4-methoxy-2,3-dimethylphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide
CID 86627121
Usnicacidsodium
CID 87964517
(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

Frequently Asked Questions

What is the IUPAC name of (9aS)-8-acetyl-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxo-N-[(2,3,4,5,6-pentamethylphenyl)methyl]dibenzofuran-4-carboxamide?
The IUPAC name of (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) is (9aS)-8-acetyl-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxo-N-[(2,3,4,5,6-pentamethylphenyl)methyl]dibenzofuran-4-carboxamide.
What is the SMILES notation for (9aS)-8-acetyl-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxo-N-[(2,3,4,5,6-pentamethylphenyl)methyl]dibenzofuran-4-carboxamide?
The canonical SMILES for (9aS)-8-acetyl-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxo-N-[(2,3,4,5,6-pentamethylphenyl)methyl]dibenzofuran-4-carboxamide is COc1cc(O)c2c(c1C(=O)NCc1c(C)c(C)c(C)c(C)c1C)OC1=CC(=O)C(C(C)=O)C(=O)[C@]12C.
What is the InChIKey of (9aS)-8-acetyl-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxo-N-[(2,3,4,5,6-pentamethylphenyl)methyl]dibenzofuran-4-carboxamide?
The InChIKey is UCBVKXLEXVFSPO-GJQLDDCUSA-N. The full InChI is InChI=1S/C29H31NO7/c1-12-13(2)15(4)18(16(5)14(12)3)11-30-28(35)24-21(36-8)9-20(33)25-26(24)37-22-10-19(32)23(17(6)31)27(34)29(22,25)7/h9-10,23,33H,11H2,1-8H3,(H,30,35)/t23?,29-/m1/s1.
What are the key properties of (9aS)-8-acetyl-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxo-N-[(2,3,4,5,6-pentamethylphenyl)methyl]dibenzofuran-4-carboxamide?
(9aS)-8-acetyl-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxo-N-[(2,3,4,5,6-pentamethylphenyl)methyl]dibenzofuran-4-carboxamide has a molecular weight of 505.57 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-8-acetyl-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxo-N-[(2,3,4,5,6-pentamethylphenyl)methyl]dibenzofuran-4-carboxamide is sourced from PubChem (CID 90984483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).