8a-methyl-3-[(2-methylpiperidin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

C21H33NO3 — CID 3553800

IUPAC8a-methyl-3-[(2-methylpiperidin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESCC1CCCCN1CC1C(=O)OC2CC3(C)CCCC4(CO4)C3CC21
InChIInChI=1S/C21H33NO3/c1-14-6-3-4-9-22(14)12-16-15-10-18-20(2,11-17(15)25-19(16)23)7-5-8-21(18)13-24-21/h14-18H,3-13H2,1-2H3
InChIKeyIHANHCGTYJEQAK-UHFFFAOYSA-N
MW347.50 g/mol
LogP3.39
Rot. Bonds2

About 8a-methyl-3-[(2-methylpiperidin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

8a-methyl-3-[(2-methylpiperidin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (PubChem CID 3553800) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is 8a-methyl-3-[(2-methylpiperidin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one.

Molecular Properties

Compound Name8a-methyl-3-[(2-methylpiperidin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
PubChem CID3553800
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name8a-methyl-3-[(2-methylpiperidin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESCC1CCCCN1CC1C(=O)OC2CC3(C)CCCC4(CO4)C3CC21
InChIInChI=1S/C21H33NO3/c1-14-6-3-4-9-22(14)12-16-15-10-18-20(2,11-17(15)25-19(16)23)7-5-8-21(18)13-24-21/h14-18H,3-13H2,1-2H3
InChIKeyIHANHCGTYJEQAK-UHFFFAOYSA-N
XLogP3.39
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 8a-methyl-3-[(2-methylpiperidin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one with MolForge

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Related Compounds

(3S,3aR,4R,4aS,8aR,9aS)-4-[3-(3,3-Dimethyl-piperidin-1-yl)-propyl]-3-methyl-decahydro-naphtho[2,3-c]furan-1-one
CID 44382865
(3S,3aR,4R,4aS,8aR,9aS)-4-[3-(2-Ethyl-piperidin-1-yl)-propyl]-3-methyl-decahydro-naphtho[2,3-c]furan-1-one
CID 44383595
(3S,3aR,4R,4aS,8aR,9aS)-4-[2-((2R,6S)-1,6-Dimethyl-piperidin-2-yl)-ethyl]-3-methyl-decahydro-naphtho[2,3-c]furan-1-one
CID 44383653
(3S,3aR,4R,4aS,8aR,9aS)-3-Methyl-4-[3-(2-methyl-piperidin-1-yl)-propyl]-decahydro-naphtho[2,3-c]furan-1-one
CID 44384258
(3S,3aR,8aR,9aR)-8a-methyl-5-methylene-3-((2-methylpiperidin-1-yl)methyl)decahydronaphtho[2,3-b]furan-2(3H)-one
CID 16396924
(3S,3aR,8aR,9aR)-3-(((S)-2-ethylpiperidin-1-yl)methyl)-8a-methyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one
CID 16397031
(3R,3aR,4aR,5R,8aR,9aR)-8a-Methyl-3-(morpholinomethyl)decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxiran]-2-one
CID 176548576
(1aR,1bR,4R,4aS,7R,7aS,9aR)-7,9a-dimethyl-4-((4-methylpiperidin-1-yl)methyl)octahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one
CID 16399572
(1aR,1bR,4R,4aS,7R,7aS,9aR)-7,9a-dimethyl-4-((3-methylpiperidin-1-yl)methyl)octahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one
CID 16399988
(1aR,1bR,4R,4aS,7R,7aS,9aR)-4-((3,3-dimethylpiperidin-1-yl)methyl)-7,9a-dimethyloctahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one
CID 16409055
(1R,3S,4R,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 155899781
3,13-Dioxatetracyclo[7.5.0.0(2,6).0(12,14)]tetradecan-4-one, 8,12-dimethyl-5-(3-methyl-1-piperidyl)methyl-
CID 574471

Frequently Asked Questions

What is the IUPAC name of 8a-methyl-3-[(2-methylpiperidin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The IUPAC name of 8a-methyl-3-[(2-methylpiperidin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (CID 3553800) is 8a-methyl-3-[(2-methylpiperidin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one.
What is the SMILES notation for 8a-methyl-3-[(2-methylpiperidin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The canonical SMILES for 8a-methyl-3-[(2-methylpiperidin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is CC1CCCCN1CC1C(=O)OC2CC3(C)CCCC4(CO4)C3CC21.
What is the InChIKey of 8a-methyl-3-[(2-methylpiperidin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The InChIKey is IHANHCGTYJEQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-14-6-3-4-9-22(14)12-16-15-10-18-20(2,11-17(15)25-19(16)23)7-5-8-21(18)13-24-21/h14-18H,3-13H2,1-2H3.
What are the key properties of 8a-methyl-3-[(2-methylpiperidin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
8a-methyl-3-[(2-methylpiperidin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one has a molecular weight of 347.50 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-methyl-3-[(2-methylpiperidin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is sourced from PubChem (CID 3553800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).