3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C21H33NO3 — CID 4839061

IUPAC3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1CCCC2(C)CC3OC(=O)C(CN4CCCCC4CO)C3C=C12
InChIInChI=1S/C21H33NO3/c1-14-6-5-8-21(2)11-19-16(10-18(14)21)17(20(24)25-19)12-22-9-4-3-7-15(22)13-23/h10,14-17,19,23H,3-9,11-13H2,1-2H3
InChIKeyCFIVEHOCYCPGSQ-UHFFFAOYSA-N
MW347.50 g/mol
LogP3.15
Rot. Bonds3

About 3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 4839061) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is 3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID4839061
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1CCCC2(C)CC3OC(=O)C(CN4CCCCC4CO)C3C=C12
InChIInChI=1S/C21H33NO3/c1-14-6-5-8-21(2)11-19-16(10-18(14)21)17(20(24)25-19)12-22-9-4-3-7-15(22)13-23/h10,14-17,19,23H,3-9,11-13H2,1-2H3
InChIKeyCFIVEHOCYCPGSQ-UHFFFAOYSA-N
XLogP3.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 7075838
(3S,3aR,5S,8aR,9aR)-3-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11876792
(3S,3aS,5R,8aS,9aR)-3-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163029809
(3S,3aS,5R,8aS,9aR)-3-[[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163143075
(3R,3aS,5R,8aS,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163014437
3-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3821431
3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3717077
(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)-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
(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
[(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
5,8a-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
CID 4839099

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of 3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 4839061) is 3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for 3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for 3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is CC1CCCC2(C)CC3OC(=O)C(CN4CCCCC4CO)C3C=C12.
What is the InChIKey of 3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is CFIVEHOCYCPGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-14-6-5-8-21(2)11-19-16(10-18(14)21)17(20(24)25-19)12-22-9-4-3-7-15(22)13-23/h10,14-17,19,23H,3-9,11-13H2,1-2H3.
What are the key properties of 3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 347.50 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 4839061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).