1-O-[(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-O-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl] butanedioate

C31H33NO7 — CID 164627335

IUPAC1-O-[(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-O-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl] butanedioate
SMILESC=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H](OC(=O)CCC(=O)Oc4ccc(-n5cc(C)ccc5=O)cc4)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C31H33NO7/c1-18-5-12-25(33)32(17-18)21-7-9-22(10-8-21)37-26(34)13-14-27(35)38-24-11-6-19(2)28-29-23(15-16-31(24,28)4)20(3)30(36)39-29/h5-10,12,17,23-24,28-29H,3,11,13-16H2,1-2,4H3/t23-,24+,28+,29-,31-/m0/s1
InChIKeyNBONJBNHMVIDJP-DOEXHEHBSA-N
MW531.61 g/mol
LogP4.61
Rot. Bonds6

About 1-O-[(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-O-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl] butanedioate

1-O-[(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-O-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl] butanedioate (PubChem CID 164627335) has the molecular formula C31H33NO7 and a molecular weight of 531.61 g/mol. Its IUPAC name is 1-O-[(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-O-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl] butanedioate.

Molecular Properties

Compound Name1-O-[(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-O-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl] butanedioate
PubChem CID164627335
Molecular FormulaC31H33NO7
Molecular Weight531.61 g/mol
Exact Mass531.23
IUPAC Name1-O-[(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-O-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl] butanedioate
SMILESC=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H](OC(=O)CCC(=O)Oc4ccc(-n5cc(C)ccc5=O)cc4)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C31H33NO7/c1-18-5-12-25(33)32(17-18)21-7-9-22(10-8-21)37-26(34)13-14-27(35)38-24-11-6-19(2)28-29-23(15-16-31(24,28)4)20(3)30(36)39-29/h5-10,12,17,23-24,28-29H,3,11,13-16H2,1-2,4H3/t23-,24+,28+,29-,31-/m0/s1
InChIKeyNBONJBNHMVIDJP-DOEXHEHBSA-N
XLogP4.61
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-O-[(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-O-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl] butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(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-O-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl] butanedioate?
The IUPAC name of 1-O-[(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-O-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl] butanedioate (CID 164627335) is 1-O-[(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-O-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl] butanedioate.
What is the SMILES notation for 1-O-[(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-O-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl] butanedioate?
The canonical SMILES for 1-O-[(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-O-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl] butanedioate is C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H](OC(=O)CCC(=O)Oc4ccc(-n5cc(C)ccc5=O)cc4)[C@]3(C)CC[C@@H]12.
What is the InChIKey of 1-O-[(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-O-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl] butanedioate?
The InChIKey is NBONJBNHMVIDJP-DOEXHEHBSA-N. The full InChI is InChI=1S/C31H33NO7/c1-18-5-12-25(33)32(17-18)21-7-9-22(10-8-21)37-26(34)13-14-27(35)38-24-11-6-19(2)28-29-23(15-16-31(24,28)4)20(3)30(36)39-29/h5-10,12,17,23-24,28-29H,3,11,13-16H2,1-2,4H3/t23-,24+,28+,29-,31-/m0/s1.
What are the key properties of 1-O-[(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-O-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl] butanedioate?
1-O-[(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-O-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl] butanedioate has a molecular weight of 531.61 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(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-O-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl] butanedioate is sourced from PubChem (CID 164627335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).