(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one

C28H33NO3 — CID 16739323

IUPAC(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3OCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIInChI=1S/C28H33NO3/c1-5-13-28(31)14-12-24-26-25(22-11-10-21(30)15-19(22)17-32-26)23(16-27(24,28)2)18-6-8-20(9-7-18)29(3)4/h6-9,15,23-24,26,31H,10-12,14,16-17H2,1-4H3/t23-,24+,26+,27+,28+/m1/s1
InChIKeyQERAYFKUUJKNBZ-TURAVAODSA-N
MW431.58 g/mol
LogP4.40
Rot. Bonds2

About (1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one

(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one (PubChem CID 16739323) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is (1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one.

Molecular Properties

Compound Name(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one
PubChem CID16739323
Molecular FormulaC28H33NO3
Molecular Weight431.58 g/mol
Exact Mass431.25
IUPAC Name(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3OCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIInChI=1S/C28H33NO3/c1-5-13-28(31)14-12-24-26-25(22-11-10-21(30)15-19(22)17-32-26)23(16-27(24,28)2)18-6-8-20(9-7-18)29(3)4/h6-9,15,23-24,26,31H,10-12,14,16-17H2,1-4H3/t23-,24+,26+,27+,28+/m1/s1
InChIKeyQERAYFKUUJKNBZ-TURAVAODSA-N
XLogP4.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one?
The IUPAC name of (1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one (CID 16739323) is (1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one.
What is the SMILES notation for (1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one?
The canonical SMILES for (1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one is CC#C[C@]1(O)CC[C@H]2[C@@H]3OCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C.
What is the InChIKey of (1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one?
The InChIKey is QERAYFKUUJKNBZ-TURAVAODSA-N. The full InChI is InChI=1S/C28H33NO3/c1-5-13-28(31)14-12-24-26-25(22-11-10-21(30)15-19(22)17-32-26)23(16-27(24,28)2)18-6-8-20(9-7-18)29(3)4/h6-9,15,23-24,26,31H,10-12,14,16-17H2,1-4H3/t23-,24+,26+,27+,28+/m1/s1.
What are the key properties of (1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one?
(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one has a molecular weight of 431.58 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one is sourced from PubChem (CID 16739323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).