(3R,3aS,5aR,6R,9aS,9bS)-3-[(dimethylamino)methyl]-6-hydroxy-5a,9-dimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one

C17H27NO3 — CID 164622866

IUPAC(3R,3aS,5aR,6R,9aS,9bS)-3-[(dimethylamino)methyl]-6-hydroxy-5a,9-dimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
SMILESCC1=CC[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@H]3CN(C)C)[C@@H]12
InChIInChI=1S/C17H27NO3/c1-10-5-6-13(19)17(2)8-7-11-12(9-18(3)4)16(20)21-15(11)14(10)17/h5,11-15,19H,6-9H2,1-4H3/t11-,12-,13+,14+,15-,17-/m0/s1
InChIKeyJSKUSGWLZCVBNC-QARARZEYSA-N
MW293.41 g/mol
LogP1.83
Rot. Bonds2

About (3R,3aS,5aR,6R,9aS,9bS)-3-[(dimethylamino)methyl]-6-hydroxy-5a,9-dimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one

(3R,3aS,5aR,6R,9aS,9bS)-3-[(dimethylamino)methyl]-6-hydroxy-5a,9-dimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one (PubChem CID 164622866) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is (3R,3aS,5aR,6R,9aS,9bS)-3-[(dimethylamino)methyl]-6-hydroxy-5a,9-dimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aS,5aR,6R,9aS,9bS)-3-[(dimethylamino)methyl]-6-hydroxy-5a,9-dimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
PubChem CID164622866
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name(3R,3aS,5aR,6R,9aS,9bS)-3-[(dimethylamino)methyl]-6-hydroxy-5a,9-dimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
SMILESCC1=CC[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@H]3CN(C)C)[C@@H]12
InChIInChI=1S/C17H27NO3/c1-10-5-6-13(19)17(2)8-7-11-12(9-18(3)4)16(20)21-15(11)14(10)17/h5,11-15,19H,6-9H2,1-4H3/t11-,12-,13+,14+,15-,17-/m0/s1
InChIKeyJSKUSGWLZCVBNC-QARARZEYSA-N
XLogP1.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,3aS,5aR,6R,9aS,9bS)-3-[(dimethylamino)methyl]-6-hydroxy-5a,9-dimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,5aR,6R,9aS,9bS)-3-[(dimethylamino)methyl]-6-hydroxy-5a,9-dimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one?
The IUPAC name of (3R,3aS,5aR,6R,9aS,9bS)-3-[(dimethylamino)methyl]-6-hydroxy-5a,9-dimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one (CID 164622866) is (3R,3aS,5aR,6R,9aS,9bS)-3-[(dimethylamino)methyl]-6-hydroxy-5a,9-dimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3R,3aS,5aR,6R,9aS,9bS)-3-[(dimethylamino)methyl]-6-hydroxy-5a,9-dimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one?
The canonical SMILES for (3R,3aS,5aR,6R,9aS,9bS)-3-[(dimethylamino)methyl]-6-hydroxy-5a,9-dimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one is CC1=CC[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@H]3CN(C)C)[C@@H]12.
What is the InChIKey of (3R,3aS,5aR,6R,9aS,9bS)-3-[(dimethylamino)methyl]-6-hydroxy-5a,9-dimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one?
The InChIKey is JSKUSGWLZCVBNC-QARARZEYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-10-5-6-13(19)17(2)8-7-11-12(9-18(3)4)16(20)21-15(11)14(10)17/h5,11-15,19H,6-9H2,1-4H3/t11-,12-,13+,14+,15-,17-/m0/s1.
What are the key properties of (3R,3aS,5aR,6R,9aS,9bS)-3-[(dimethylamino)methyl]-6-hydroxy-5a,9-dimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one?
(3R,3aS,5aR,6R,9aS,9bS)-3-[(dimethylamino)methyl]-6-hydroxy-5a,9-dimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one has a molecular weight of 293.41 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,5aR,6R,9aS,9bS)-3-[(dimethylamino)methyl]-6-hydroxy-5a,9-dimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one is sourced from PubChem (CID 164622866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).