[(3aR,5S,5aR,6S,9aR,9bR)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-5-yl] benzoate

C22H28O6 — CID 162823342

IUPAC[(3aR,5S,5aR,6S,9aR,9bR)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-5-yl] benzoate
SMILESC[C@]1(CO)CCC[C@]2(C)[C@@H]1[C@@H](OC(=O)c1ccccc1)C[C@H]1C(=O)OC[C@@]12O
InChIInChI=1S/C22H28O6/c1-20(12-23)9-6-10-21(2)17(20)16(11-15-19(25)27-13-22(15,21)26)28-18(24)14-7-4-3-5-8-14/h3-5,7-8,15-17,23,26H,6,9-13H2,1-2H3/t15-,16-,17+,20+,21+,22+/m0/s1
InChIKeyCMIGVNMYXBHBKY-ABKWMHQRSA-N
MW388.46 g/mol
LogP2.32
Rot. Bonds3

About [(3aR,5S,5aR,6S,9aR,9bR)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-5-yl] benzoate

[(3aR,5S,5aR,6S,9aR,9bR)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-5-yl] benzoate (PubChem CID 162823342) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is [(3aR,5S,5aR,6S,9aR,9bR)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-5-yl] benzoate.

Molecular Properties

Compound Name[(3aR,5S,5aR,6S,9aR,9bR)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-5-yl] benzoate
PubChem CID162823342
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name[(3aR,5S,5aR,6S,9aR,9bR)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-5-yl] benzoate
SMILESC[C@]1(CO)CCC[C@]2(C)[C@@H]1[C@@H](OC(=O)c1ccccc1)C[C@H]1C(=O)OC[C@@]12O
InChIInChI=1S/C22H28O6/c1-20(12-23)9-6-10-21(2)17(20)16(11-15-19(25)27-13-22(15,21)26)28-18(24)14-7-4-3-5-8-14/h3-5,7-8,15-17,23,26H,6,9-13H2,1-2H3/t15-,16-,17+,20+,21+,22+/m0/s1
InChIKeyCMIGVNMYXBHBKY-ABKWMHQRSA-N
XLogP2.32
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3aR,5S,5aR,6S,9aR,9bR)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-5-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,5aR,6S,9aR,9bR)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-5-yl] benzoate?
The IUPAC name of [(3aR,5S,5aR,6S,9aR,9bR)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-5-yl] benzoate (CID 162823342) is [(3aR,5S,5aR,6S,9aR,9bR)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-5-yl] benzoate.
What is the SMILES notation for [(3aR,5S,5aR,6S,9aR,9bR)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-5-yl] benzoate?
The canonical SMILES for [(3aR,5S,5aR,6S,9aR,9bR)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-5-yl] benzoate is C[C@]1(CO)CCC[C@]2(C)[C@@H]1[C@@H](OC(=O)c1ccccc1)C[C@H]1C(=O)OC[C@@]12O.
What is the InChIKey of [(3aR,5S,5aR,6S,9aR,9bR)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-5-yl] benzoate?
The InChIKey is CMIGVNMYXBHBKY-ABKWMHQRSA-N. The full InChI is InChI=1S/C22H28O6/c1-20(12-23)9-6-10-21(2)17(20)16(11-15-19(25)27-13-22(15,21)26)28-18(24)14-7-4-3-5-8-14/h3-5,7-8,15-17,23,26H,6,9-13H2,1-2H3/t15-,16-,17+,20+,21+,22+/m0/s1.
What are the key properties of [(3aR,5S,5aR,6S,9aR,9bR)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-5-yl] benzoate?
[(3aR,5S,5aR,6S,9aR,9bR)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-5-yl] benzoate has a molecular weight of 388.46 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,5aR,6S,9aR,9bR)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-5-yl] benzoate is sourced from PubChem (CID 162823342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).