(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-[[(2R)-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 11873651

IUPAC(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-[[(2R)-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
SMILESC[C@@H]1CCCCN1C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21
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/t14-,15-,16-,17-,18-,20-,21+/m1/s1
InChIKeyIHANHCGTYJEQAK-UJXCDSABSA-N
MW347.50 g/mol
LogP3.39
Rot. Bonds2

About (3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-[[(2R)-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

(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-[[(2R)-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 11873651) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is (3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-[[(2R)-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 Name(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-[[(2R)-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 CID11873651
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-[[(2R)-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
SMILESC[C@@H]1CCCCN1C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21
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/t14-,15-,16-,17-,18-,20-,21+/m1/s1
InChIKeyIHANHCGTYJEQAK-UJXCDSABSA-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 (3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-[[(2R)-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

(3R,3aR,4aS,5R,8aR,9aR)-8a-methyl-3-(pyrrolidin-1-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 7094126
(3S,3aR,4aR,5S,8aR,9aR)-8a-methyl-3-(pyrrolidin-1-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 11876560
(3R,3aR,4aS,5S,8aR,9aR)-3-[[(2S)-2-(methoxymethyl)pyrrolidin-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 7094565
(3R,3aR,4aS,5R,8aR,9aR)-3-[[4-(2-hydroxyethyl)piperazin-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 7083709
(3S,3aS,4aS,5R,8aR,9aR)-3-[[4-(2-fluorophenyl)piperazin-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 163069774
(3S,3aR,4aS,5R,8aR,9aR)-3-[[4-(4-methoxyphenyl)piperazin-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 40806758
8a-methyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 4839338
(3S,3aS,4aS,5S,8aR,9aR)-3-[[4-(4-chlorophenyl)-4-hydroxypiperidin-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 163068971
(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 29094316
(3S,3aR,4aR,5S,8aR,9aR)-3-[[4-(3,4-dichlorophenyl)piperazin-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 40872743
(3S,3aR,4aR,5R,8aR,9aR)-3-[[4-(4-chlorophenyl)-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 40826088
(3S,3aS,4aS,5S,8aR,9aR)-3-[[4-(4-chlorophenyl)-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 162885087

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-[[(2R)-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 (3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-[[(2R)-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 11873651) is (3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-[[(2R)-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 (3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-[[(2R)-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 (3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-[[(2R)-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 C[C@@H]1CCCCN1C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21.
What is the InChIKey of (3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-[[(2R)-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-UJXCDSABSA-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/t14-,15-,16-,17-,18-,20-,21+/m1/s1.
What are the key properties of (3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-[[(2R)-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?
(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-[[(2R)-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 (3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-[[(2R)-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 11873651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).