[(3S,3aS,4R,4aR,5R,9aR)-4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-[(1S)-1-phenylethyl]azanium

C23H32NO3+ — CID 7002356

IUPAC[(3S,3aS,4R,4aR,5R,9aR)-4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-[(1S)-1-phenylethyl]azanium
SMILESC[C@H]([NH2+]C[C@H]1C(=O)O[C@@H]2CC3=CCC[C@@H](C)[C@@]3(C)[C@H](O)[C@@H]21)c1ccccc1
InChIInChI=1S/C23H31NO3/c1-14-8-7-11-17-12-19-20(21(25)23(14,17)3)18(22(26)27-19)13-24-15(2)16-9-5-4-6-10-16/h4-6,9-11,14-15,18-21,24-25H,7-8,12-13H2,1-3H3/p+1/t14-,15+,18-,19-,20-,21-,23-/m1/s1
InChIKeyYSIINEYFHDVBCW-QQDLDYALSA-O
MW370.51 g/mol
LogP2.60
Rot. Bonds4

About [(3S,3aS,4R,4aR,5R,9aR)-4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-[(1S)-1-phenylethyl]azanium

[(3S,3aS,4R,4aR,5R,9aR)-4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-[(1S)-1-phenylethyl]azanium (PubChem CID 7002356) has the molecular formula C23H32NO3+ and a molecular weight of 370.51 g/mol. Its IUPAC name is [(3S,3aS,4R,4aR,5R,9aR)-4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-[(1S)-1-phenylethyl]azanium.

Molecular Properties

Compound Name[(3S,3aS,4R,4aR,5R,9aR)-4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-[(1S)-1-phenylethyl]azanium
PubChem CID7002356
Molecular FormulaC23H32NO3+
Molecular Weight370.51 g/mol
Exact Mass370.24
IUPAC Name[(3S,3aS,4R,4aR,5R,9aR)-4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-[(1S)-1-phenylethyl]azanium
SMILESC[C@H]([NH2+]C[C@H]1C(=O)O[C@@H]2CC3=CCC[C@@H](C)[C@@]3(C)[C@H](O)[C@@H]21)c1ccccc1
InChIInChI=1S/C23H31NO3/c1-14-8-7-11-17-12-19-20(21(25)23(14,17)3)18(22(26)27-19)13-24-15(2)16-9-5-4-6-10-16/h4-6,9-11,14-15,18-21,24-25H,7-8,12-13H2,1-3H3/p+1/t14-,15+,18-,19-,20-,21-,23-/m1/s1
InChIKeyYSIINEYFHDVBCW-QQDLDYALSA-O
XLogP2.60
TPSA63.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,4R,4aR,5R,9aR)-4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-[(1S)-1-phenylethyl]azanium?
The IUPAC name of [(3S,3aS,4R,4aR,5R,9aR)-4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-[(1S)-1-phenylethyl]azanium (CID 7002356) is [(3S,3aS,4R,4aR,5R,9aR)-4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-[(1S)-1-phenylethyl]azanium.
What is the SMILES notation for [(3S,3aS,4R,4aR,5R,9aR)-4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-[(1S)-1-phenylethyl]azanium?
The canonical SMILES for [(3S,3aS,4R,4aR,5R,9aR)-4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-[(1S)-1-phenylethyl]azanium is C[C@H]([NH2+]C[C@H]1C(=O)O[C@@H]2CC3=CCC[C@@H](C)[C@@]3(C)[C@H](O)[C@@H]21)c1ccccc1.
What is the InChIKey of [(3S,3aS,4R,4aR,5R,9aR)-4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-[(1S)-1-phenylethyl]azanium?
The InChIKey is YSIINEYFHDVBCW-QQDLDYALSA-O. The full InChI is InChI=1S/C23H31NO3/c1-14-8-7-11-17-12-19-20(21(25)23(14,17)3)18(22(26)27-19)13-24-15(2)16-9-5-4-6-10-16/h4-6,9-11,14-15,18-21,24-25H,7-8,12-13H2,1-3H3/p+1/t14-,15+,18-,19-,20-,21-,23-/m1/s1.
What are the key properties of [(3S,3aS,4R,4aR,5R,9aR)-4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-[(1S)-1-phenylethyl]azanium?
[(3S,3aS,4R,4aR,5R,9aR)-4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-[(1S)-1-phenylethyl]azanium has a molecular weight of 370.51 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,4R,4aR,5R,9aR)-4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-[(1S)-1-phenylethyl]azanium is sourced from PubChem (CID 7002356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).