[(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 4-(5-methyl-2-oxo-1-pyridinyl)benzoate

C28H29NO5 — CID 164610868

IUPAC[(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 4-(5-methyl-2-oxo-1-pyridinyl)benzoate
SMILESC=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H](OC(=O)c4ccc(-n5cc(C)ccc5=O)cc4)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C28H29NO5/c1-16-5-12-23(30)29(15-16)20-9-7-19(8-10-20)27(32)33-22-11-6-17(2)24-25-21(13-14-28(22,24)4)18(3)26(31)34-25/h5-10,12,15,21-22,24-25H,3,11,13-14H2,1-2,4H3/t21-,22+,24+,25-,28-/m0/s1
InChIKeyIDMSZHFRHJMMIA-LURASQHTSA-N
MW459.54 g/mol
LogP4.54
Rot. Bonds3

About [(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 4-(5-methyl-2-oxo-1-pyridinyl)benzoate

[(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 4-(5-methyl-2-oxo-1-pyridinyl)benzoate (PubChem CID 164610868) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is [(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 4-(5-methyl-2-oxo-1-pyridinyl)benzoate.

Molecular Properties

Compound Name[(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 4-(5-methyl-2-oxo-1-pyridinyl)benzoate
PubChem CID164610868
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Name[(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 4-(5-methyl-2-oxo-1-pyridinyl)benzoate
SMILESC=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H](OC(=O)c4ccc(-n5cc(C)ccc5=O)cc4)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C28H29NO5/c1-16-5-12-23(30)29(15-16)20-9-7-19(8-10-20)27(32)33-22-11-6-17(2)24-25-21(13-14-28(22,24)4)18(3)26(31)34-25/h5-10,12,15,21-22,24-25H,3,11,13-14H2,1-2,4H3/t21-,22+,24+,25-,28-/m0/s1
InChIKeyIDMSZHFRHJMMIA-LURASQHTSA-N
XLogP4.54
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 4-(5-methyl-2-oxo-1-pyridinyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 4-(5-methyl-2-oxo-1-pyridinyl)benzoate?
The IUPAC name of [(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 4-(5-methyl-2-oxo-1-pyridinyl)benzoate (CID 164610868) is [(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 4-(5-methyl-2-oxo-1-pyridinyl)benzoate.
What is the SMILES notation for [(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 4-(5-methyl-2-oxo-1-pyridinyl)benzoate?
The canonical SMILES for [(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 4-(5-methyl-2-oxo-1-pyridinyl)benzoate is C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H](OC(=O)c4ccc(-n5cc(C)ccc5=O)cc4)[C@]3(C)CC[C@@H]12.
What is the InChIKey of [(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 4-(5-methyl-2-oxo-1-pyridinyl)benzoate?
The InChIKey is IDMSZHFRHJMMIA-LURASQHTSA-N. The full InChI is InChI=1S/C28H29NO5/c1-16-5-12-23(30)29(15-16)20-9-7-19(8-10-20)27(32)33-22-11-6-17(2)24-25-21(13-14-28(22,24)4)18(3)26(31)34-25/h5-10,12,15,21-22,24-25H,3,11,13-14H2,1-2,4H3/t21-,22+,24+,25-,28-/m0/s1.
What are the key properties of [(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 4-(5-methyl-2-oxo-1-pyridinyl)benzoate?
[(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 4-(5-methyl-2-oxo-1-pyridinyl)benzoate has a molecular weight of 459.54 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 4-(5-methyl-2-oxo-1-pyridinyl)benzoate is sourced from PubChem (CID 164610868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).