[(3S,3aR,4aS,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-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium

C25H36NO3+ — CID 11876405

IUPAC[(3S,3aR,4aS,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-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+](C)[C@H](C)[C@@H](O)c4ccccc4)[C@H]3C[C@@H]12
InChIInChI=1S/C25H35NO3/c1-16-9-8-12-25(3)14-22-19(13-21(16)25)20(24(28)29-22)15-26(4)17(2)23(27)18-10-6-5-7-11-18/h5-7,10-11,17,19-23,27H,1,8-9,12-15H2,2-4H3/p+1/t17-,19-,20-,21+,22-,23-,25-/m1/s1
InChIKeyRNTVEMBMXUXGLJ-ROOUNICHSA-O
MW398.57 g/mol
LogP2.94
Rot. Bonds5

About [(3S,3aR,4aS,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-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium

[(3S,3aR,4aS,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-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium (PubChem CID 11876405) has the molecular formula C25H36NO3+ and a molecular weight of 398.57 g/mol. Its IUPAC name is [(3S,3aR,4aS,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-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium.

Molecular Properties

Compound Name[(3S,3aR,4aS,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-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium
PubChem CID11876405
Molecular FormulaC25H36NO3+
Molecular Weight398.57 g/mol
Exact Mass398.27
IUPAC Name[(3S,3aR,4aS,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-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+](C)[C@H](C)[C@@H](O)c4ccccc4)[C@H]3C[C@@H]12
InChIInChI=1S/C25H35NO3/c1-16-9-8-12-25(3)14-22-19(13-21(16)25)20(24(28)29-22)15-26(4)17(2)23(27)18-10-6-5-7-11-18/h5-7,10-11,17,19-23,27H,1,8-9,12-15H2,2-4H3/p+1/t17-,19-,20-,21+,22-,23-,25-/m1/s1
InChIKeyRNTVEMBMXUXGLJ-ROOUNICHSA-O
XLogP2.94
TPSA50.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S,3aR,4aS,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-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium with MolForge

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Related Compounds

[(3R,3aS,4aS,8aS,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-methyl-(2-pyridin-2-ylethyl)azanium
CID 11862505
(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(2-phenylethylamino)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 11873634
[(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
8a-methyl-5-methylidene-3-[(2-methylpropylamino)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 5124469
(3R,3aR,4aS,8aS,9aR)-3-[[[(3S,3aR,4aS,8aR,9aS)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-hydroxyamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 124794614
(3aR,4aS,8aR,9aR)-3-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 155901300
(3R,3aR,4aS,8aR,9aR)-3-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 124867913
(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(4-phenylpiperazin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 7069554
3-[[(8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl)methyl-hydroxyamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one;hydrate
CID 44662051
(3S,3aS,4aR,8aR,9aR)-8a-methyl-5-methylidene-3-[(pyridin-2-ylmethylamino)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163067685
(3R,3aS,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(pyridin-2-ylmethylamino)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163067684
(3S,3aS,4aS,8aR,9aR)-3-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163081137

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4aS,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-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium?
The IUPAC name of [(3S,3aR,4aS,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-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium (CID 11876405) is [(3S,3aR,4aS,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-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium.
What is the SMILES notation for [(3S,3aR,4aS,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-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium?
The canonical SMILES for [(3S,3aR,4aS,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-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium is C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+](C)[C@H](C)[C@@H](O)c4ccccc4)[C@H]3C[C@@H]12.
What is the InChIKey of [(3S,3aR,4aS,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-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium?
The InChIKey is RNTVEMBMXUXGLJ-ROOUNICHSA-O. The full InChI is InChI=1S/C25H35NO3/c1-16-9-8-12-25(3)14-22-19(13-21(16)25)20(24(28)29-22)15-26(4)17(2)23(27)18-10-6-5-7-11-18/h5-7,10-11,17,19-23,27H,1,8-9,12-15H2,2-4H3/p+1/t17-,19-,20-,21+,22-,23-,25-/m1/s1.
What are the key properties of [(3S,3aR,4aS,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-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium?
[(3S,3aR,4aS,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-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium has a molecular weight of 398.57 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4aS,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-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium is sourced from PubChem (CID 11876405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).