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

C21H34NO2+ — CID 11872273

IUPAC(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@H]1CCC[NH+](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/p+1/t14-,15-,16+,17+,19+,21+/m0/s1
InChIKeyRBCKIFIDZCUQEN-OCJCKOLGSA-O
MW332.51 g/mol
LogP2.62
Rot. Bonds2

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

(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 11872273) has the molecular formula C21H34NO2+ and a molecular weight of 332.51 g/mol. Its IUPAC name is (3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID11872273
Molecular FormulaC21H34NO2+
Molecular Weight332.51 g/mol
Exact Mass332.26
IUPAC Name(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@H]1CCC[NH+](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/p+1/t14-,15-,16+,17+,19+,21+/m0/s1
InChIKeyRBCKIFIDZCUQEN-OCJCKOLGSA-O
XLogP2.62
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11872718
(3S,3aR,5S,8aR,9aR)-3-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11914194
(3R,3aR,5R,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11860592
(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11876917
ethyl 4-[[(3R,3aS,5S,8aS,9aS)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]piperazin-4-ium-1-carboxylate
CID 1427369
(3S,3aR,5S,8aR,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 6572800
(3R,3aR,5S,8aR,9aR)-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 7069175
[(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-benzyl-methylazanium
CID 7091590
(1R,9R)-11-[[(3R,3aS,5S,8aS,9aS)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 50904107
(3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-(thiomorpholin-4-ylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 7078171
(3S,3aR,5S,8aR,9aR)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 6572733
(3S,3aR,5R,8aR,9aS)-3-[[3-(dibutylamino)propylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 51666792

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 11872273) is (3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is C[C@H]1CCC[NH+](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 (3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is RBCKIFIDZCUQEN-OCJCKOLGSA-O. 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/p+1/t14-,15-,16+,17+,19+,21+/m0/s1.
What are the key properties of (3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 332.51 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 11872273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).