[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromen-1-yl] benzoate

C25H30O4 — CID 71313901

IUPAC[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromen-1-yl] benzoate
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4OC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1
InChIInChI=1S/C25H30O4/c1-24-14-12-19-17(8-10-20-25(19,2)15-13-22(26)28-20)18(24)9-11-21(24)29-23(27)16-6-4-3-5-7-16/h3-7,10,17-19,21H,8-9,11-15H2,1-2H3/t17-,18-,19-,21-,24-,25+/m0/s1
InChIKeyITVCSVFIMJJFFZ-ROECFKKCSA-N
MW394.51 g/mol
LogP5.29
Rot. Bonds2

About [(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromen-1-yl] benzoate

[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromen-1-yl] benzoate (PubChem CID 71313901) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is [(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromen-1-yl] benzoate.

Molecular Properties

Compound Name[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromen-1-yl] benzoate
PubChem CID71313901
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromen-1-yl] benzoate
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4OC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1
InChIInChI=1S/C25H30O4/c1-24-14-12-19-17(8-10-20-25(19,2)15-13-22(26)28-20)18(24)9-11-21(24)29-23(27)16-6-4-3-5-7-16/h3-7,10,17-19,21H,8-9,11-15H2,1-2H3/t17-,18-,19-,21-,24-,25+/m0/s1
InChIKeyITVCSVFIMJJFFZ-ROECFKKCSA-N
XLogP5.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromen-1-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromen-1-yl] benzoate?
The IUPAC name of [(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromen-1-yl] benzoate (CID 71313901) is [(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromen-1-yl] benzoate.
What is the SMILES notation for [(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromen-1-yl] benzoate?
The canonical SMILES for [(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromen-1-yl] benzoate is C[C@]12CC[C@H]3[C@@H](CC=C4OC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1.
What is the InChIKey of [(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromen-1-yl] benzoate?
The InChIKey is ITVCSVFIMJJFFZ-ROECFKKCSA-N. The full InChI is InChI=1S/C25H30O4/c1-24-14-12-19-17(8-10-20-25(19,2)15-13-22(26)28-20)18(24)9-11-21(24)29-23(27)16-6-4-3-5-7-16/h3-7,10,17-19,21H,8-9,11-15H2,1-2H3/t17-,18-,19-,21-,24-,25+/m0/s1.
What are the key properties of [(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromen-1-yl] benzoate?
[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromen-1-yl] benzoate has a molecular weight of 394.51 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromen-1-yl] benzoate is sourced from PubChem (CID 71313901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).