3-[[(3-hydroxy-2-methyl-3-phenylpropyl)-methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

C26H37NO4 — CID 3839373

IUPAC3-[[(3-hydroxy-2-methyl-3-phenylpropyl)-methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESCC(CN(C)CC1C(=O)OC2CC3(C)CCCC4(CO4)C3CC21)C(O)c1ccccc1
InChIInChI=1S/C26H37NO4/c1-17(23(28)18-8-5-4-6-9-18)14-27(3)15-20-19-12-22-25(2,13-21(19)31-24(20)29)10-7-11-26(22)16-30-26/h4-6,8-9,17,19-23,28H,7,10-16H2,1-3H3
InChIKeyUIRJEEIPORNOGR-UHFFFAOYSA-N
MW427.59 g/mol
LogP3.81
Rot. Bonds6

About 3-[[(3-hydroxy-2-methyl-3-phenylpropyl)-methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

3-[[(3-hydroxy-2-methyl-3-phenylpropyl)-methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (PubChem CID 3839373) has the molecular formula C26H37NO4 and a molecular weight of 427.59 g/mol. Its IUPAC name is 3-[[(3-hydroxy-2-methyl-3-phenylpropyl)-methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one.

Molecular Properties

Compound Name3-[[(3-hydroxy-2-methyl-3-phenylpropyl)-methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
PubChem CID3839373
Molecular FormulaC26H37NO4
Molecular Weight427.59 g/mol
Exact Mass427.27
IUPAC Name3-[[(3-hydroxy-2-methyl-3-phenylpropyl)-methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESCC(CN(C)CC1C(=O)OC2CC3(C)CCCC4(CO4)C3CC21)C(O)c1ccccc1
InChIInChI=1S/C26H37NO4/c1-17(23(28)18-8-5-4-6-9-18)14-27(3)15-20-19-12-22-25(2,13-21(19)31-24(20)29)10-7-11-26(22)16-30-26/h4-6,8-9,17,19-23,28H,7,10-16H2,1-3H3
InChIKeyUIRJEEIPORNOGR-UHFFFAOYSA-N
XLogP3.81
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,3aR,4aS,8aR,9aR)-3-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 44357313
(3S,5R,8aR,9aR)-3-[[[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropyl]-methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 24867682
(1aR,1bR,4R,4aS,7R,7aS,9aR)-4-((4-(hydroxydiphenylmethyl)piperidin-1-yl)methyl)-7,9a-dimethyloctahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one
CID 16399214
(3R,3aR,4aS,8aR,9aR)-3-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 25563425
3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 3754557
(3S,3aR,4aR,5R,8aR,9aR)-3-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 11875616
(3S,3aR,4aR,5R,8aR,9aR)-3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 11875617
(3S,3aR,4aR,5S,8aR,9aR)-3-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 11875618
(3S,3aR,4aR,5S,8aR,9aR)-3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 11875619
(3S,3aR,4aR,8aR,9aR)-3-((4-(4-fluorophenyl)-5,6-dihydropyridin-1(2H)-yl)methyl)-8a-methyldecahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxiran]-2-one
CID 16400101
(3R,3aR,4aR,5S,8aR,9aR)-3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 25560972
(3R,3aR,4aR,5R,8aR,9aR)-3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 25560978

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-hydroxy-2-methyl-3-phenylpropyl)-methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The IUPAC name of 3-[[(3-hydroxy-2-methyl-3-phenylpropyl)-methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (CID 3839373) is 3-[[(3-hydroxy-2-methyl-3-phenylpropyl)-methylamino]methyl]-8a-methylspiro[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 3-[[(3-hydroxy-2-methyl-3-phenylpropyl)-methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The canonical SMILES for 3-[[(3-hydroxy-2-methyl-3-phenylpropyl)-methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is CC(CN(C)CC1C(=O)OC2CC3(C)CCCC4(CO4)C3CC21)C(O)c1ccccc1.
What is the InChIKey of 3-[[(3-hydroxy-2-methyl-3-phenylpropyl)-methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The InChIKey is UIRJEEIPORNOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO4/c1-17(23(28)18-8-5-4-6-9-18)14-27(3)15-20-19-12-22-25(2,13-21(19)31-24(20)29)10-7-11-26(22)16-30-26/h4-6,8-9,17,19-23,28H,7,10-16H2,1-3H3.
What are the key properties of 3-[[(3-hydroxy-2-methyl-3-phenylpropyl)-methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
3-[[(3-hydroxy-2-methyl-3-phenylpropyl)-methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one has a molecular weight of 427.59 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-hydroxy-2-methyl-3-phenylpropyl)-methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is sourced from PubChem (CID 3839373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).