(3R,3aR,5R,8aS,9aS)-5,8a-dimethyl-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C21H33NO2 — CID 927957

IUPAC(3R,3aR,5R,8aS,9aS)-5,8a-dimethyl-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@H]1CCCN(C[C@@H]2C(=O)O[C@H]3C[C@]4(C)CCC[C@@H](C)C4=C[C@@H]32)C1
InChIInChI=1S/C21H33NO2/c1-14-6-5-9-22(12-14)13-17-16-10-18-15(2)7-4-8-21(18,3)11-19(16)24-20(17)23/h10,14-17,19H,4-9,11-13H2,1-3H3/t14-,15+,16+,17-,19-,21-/m0/s1
InChIKeyRBCKIFIDZCUQEN-QYNIMHRHSA-N
MW331.50 g/mol
LogP4.03
Rot. Bonds2

About (3R,3aR,5R,8aS,9aS)-5,8a-dimethyl-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

(3R,3aR,5R,8aS,9aS)-5,8a-dimethyl-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 927957) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is (3R,3aR,5R,8aS,9aS)-5,8a-dimethyl-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aR,5R,8aS,9aS)-5,8a-dimethyl-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID927957
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name(3R,3aR,5R,8aS,9aS)-5,8a-dimethyl-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@H]1CCCN(C[C@@H]2C(=O)O[C@H]3C[C@]4(C)CCC[C@@H](C)C4=C[C@@H]32)C1
InChIInChI=1S/C21H33NO2/c1-14-6-5-9-22(12-14)13-17-16-10-18-15(2)7-4-8-21(18,3)11-19(16)24-20(17)23/h10,14-17,19H,4-9,11-13H2,1-3H3/t14-,15+,16+,17-,19-,21-/m0/s1
InChIKeyRBCKIFIDZCUQEN-QYNIMHRHSA-N
XLogP4.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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,3aS,4Z,4aS,8aR,9aS)-4-[2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethylidene]-3-methyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1-one
CID 10759971
(3S,3aR,5S,8aR,9aR)-3-(((2-(diethylamino)ethyl)amino)methyl)-5,8a-dimethyl-3,3a,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(5H)-one
CID 16397016
(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-(piperidin-1-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 11875928
(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,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
(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-[(4-methylpiperidin-1-yl)methyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 44414168
(3S,3aR,8aR,9aR)-8a-methyl-5-methylene-3-((2-methylpiperidin-1-yl)methyl)decahydronaphtho[2,3-b]furan-2(3H)-one
CID 16396924

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5R,8aS,9aS)-5,8a-dimethyl-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3R,3aR,5R,8aS,9aS)-5,8a-dimethyl-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 927957) is (3R,3aR,5R,8aS,9aS)-5,8a-dimethyl-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3R,3aR,5R,8aS,9aS)-5,8a-dimethyl-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3R,3aR,5R,8aS,9aS)-5,8a-dimethyl-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is C[C@H]1CCCN(C[C@@H]2C(=O)O[C@H]3C[C@]4(C)CCC[C@@H](C)C4=C[C@@H]32)C1.
What is the InChIKey of (3R,3aR,5R,8aS,9aS)-5,8a-dimethyl-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is RBCKIFIDZCUQEN-QYNIMHRHSA-N. The full InChI is InChI=1S/C21H33NO2/c1-14-6-5-9-22(12-14)13-17-16-10-18-15(2)7-4-8-21(18,3)11-19(16)24-20(17)23/h10,14-17,19H,4-9,11-13H2,1-3H3/t14-,15+,16+,17-,19-,21-/m0/s1.
What are the key properties of (3R,3aR,5R,8aS,9aS)-5,8a-dimethyl-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3R,3aR,5R,8aS,9aS)-5,8a-dimethyl-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 331.50 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5R,8aS,9aS)-5,8a-dimethyl-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 927957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).