[(3aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylazanium

C29H38NO4+ — CID 155486718

IUPAC[(3aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylazanium
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)C(C[NH+](C)CC(O)COc4cccc5ccccc45)[C@H]3CC12
InChIInChI=1S/C29H37NO4/c1-19-8-7-13-29(2)15-27-23(14-25(19)29)24(28(32)34-27)17-30(3)16-21(31)18-33-26-12-6-10-20-9-4-5-11-22(20)26/h4-6,9-12,21,23-25,27,31H,1,7-8,13-18H2,2-3H3/p+1/t21?,23-,24?,25?,27-,29-/m1/s1
InChIKeyAYWGUJVWIMXXNN-DIXUBRFISA-O
MW464.63 g/mol
LogP3.41
Rot. Bonds7

About [(3aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylazanium

[(3aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylazanium (PubChem CID 155486718) has the molecular formula C29H38NO4+ and a molecular weight of 464.63 g/mol. Its IUPAC name is [(3aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylazanium.

Molecular Properties

Compound Name[(3aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylazanium
PubChem CID155486718
Molecular FormulaC29H38NO4+
Molecular Weight464.63 g/mol
Exact Mass464.28
IUPAC Name[(3aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylazanium
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)C(C[NH+](C)CC(O)COc4cccc5ccccc45)[C@H]3CC12
InChIInChI=1S/C29H37NO4/c1-19-8-7-13-29(2)15-27-23(14-25(19)29)24(28(32)34-27)17-30(3)16-21(31)18-33-26-12-6-10-20-9-4-5-11-22(20)26/h4-6,9-12,21,23-25,27,31H,1,7-8,13-18H2,2-3H3/p+1/t21?,23-,24?,25?,27-,29-/m1/s1
InChIKeyAYWGUJVWIMXXNN-DIXUBRFISA-O
XLogP3.41
TPSA60.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylazanium?
The IUPAC name of [(3aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylazanium (CID 155486718) is [(3aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylazanium.
What is the SMILES notation for [(3aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylazanium?
The canonical SMILES for [(3aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylazanium is C=C1CCC[C@]2(C)C[C@H]3OC(=O)C(C[NH+](C)CC(O)COc4cccc5ccccc45)[C@H]3CC12.
What is the InChIKey of [(3aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylazanium?
The InChIKey is AYWGUJVWIMXXNN-DIXUBRFISA-O. The full InChI is InChI=1S/C29H37NO4/c1-19-8-7-13-29(2)15-27-23(14-25(19)29)24(28(32)34-27)17-30(3)16-21(31)18-33-26-12-6-10-20-9-4-5-11-22(20)26/h4-6,9-12,21,23-25,27,31H,1,7-8,13-18H2,2-3H3/p+1/t21?,23-,24?,25?,27-,29-/m1/s1.
What are the key properties of [(3aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylazanium?
[(3aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylazanium has a molecular weight of 464.63 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylazanium is sourced from PubChem (CID 155486718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).