(3R,3aR,8aR,9aR)-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one

C22H33NO2 — CID 933681

IUPAC(3R,3aR,8aR,9aR)-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCCC(C)(C)C4)[C@H]3C=C12
InChIInChI=1S/C22H33NO2/c1-15-7-5-9-22(4)12-19-16(11-18(15)22)17(20(24)25-19)13-23-10-6-8-21(2,3)14-23/h7,11,16-17,19H,5-6,8-10,12-14H2,1-4H3/t16-,17+,19-,22-/m1/s1
InChIKeyMWMPYXXDHZQTTO-ZRAXVTTISA-N
MW343.51 g/mol
LogP4.34
Rot. Bonds2

About (3R,3aR,8aR,9aR)-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one

(3R,3aR,8aR,9aR)-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one (PubChem CID 933681) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is (3R,3aR,8aR,9aR)-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aR,8aR,9aR)-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
PubChem CID933681
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name(3R,3aR,8aR,9aR)-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCCC(C)(C)C4)[C@H]3C=C12
InChIInChI=1S/C22H33NO2/c1-15-7-5-9-22(4)12-19-16(11-18(15)22)17(20(24)25-19)13-23-10-6-8-21(2,3)14-23/h7,11,16-17,19H,5-6,8-10,12-14H2,1-4H3/t16-,17+,19-,22-/m1/s1
InChIKeyMWMPYXXDHZQTTO-ZRAXVTTISA-N
XLogP4.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,3aR,8aR,9aR)-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one with MolForge

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Related Compounds

(3R,3aR,5S,8aR,9aR)-3-(diethylaminomethyl)-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 9995281
(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-((3,3,5-trimethylazepan-1-yl)methyl)-3,3a,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(5H)-one
CID 16395655
(3S,3aR,5S,8aR,9aR)-3-(azepan-1-ylmethyl)-5,8a-dimethyl-3,3a,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(5H)-one
CID 16403658
(3R,3aR,5S,8aR,9aR)-3-[(dimethylamino)methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 44357185
(3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-(piperidin-1-ylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 44357285
(3R,3aS,6E,10E,11aS)-6,10-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 44414185
(3R,3aS,6E,10E,11aS)-6,10-dimethyl-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 44414152
(3R,3aS,6E,10E,11aS)-6,10-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 44414168
(3S,3aS,8aR,9aS)-4-[(E)-2-[(2S,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one
CID 15907831
ethyl 1-[[(3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]piperidine-4-carboxylate
CID 25576870
(3R,3aS,10E,11aS)-6,10-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 172038430
(3R,3aS,10E,11aS)-6,10-dimethyl-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 172038489

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,8aR,9aR)-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3R,3aR,8aR,9aR)-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one (CID 933681) is (3R,3aR,8aR,9aR)-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3R,3aR,8aR,9aR)-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3R,3aR,8aR,9aR)-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one is CC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCCC(C)(C)C4)[C@H]3C=C12.
What is the InChIKey of (3R,3aR,8aR,9aR)-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is MWMPYXXDHZQTTO-ZRAXVTTISA-N. The full InChI is InChI=1S/C22H33NO2/c1-15-7-5-9-22(4)12-19-16(11-18(15)22)17(20(24)25-19)13-23-10-6-8-21(2,3)14-23/h7,11,16-17,19H,5-6,8-10,12-14H2,1-4H3/t16-,17+,19-,22-/m1/s1.
What are the key properties of (3R,3aR,8aR,9aR)-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
(3R,3aR,8aR,9aR)-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 343.51 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,8aR,9aR)-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 933681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).