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

C23H31NO4 — CID 163082193

IUPAC(3S,3aS,4aS,5S,8aR,9aR)-3-[[(2-methoxyphenyl)methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESCOc1ccccc1CNC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@H]3C[C@H]21
InChIInChI=1S/C23H31NO4/c1-22-8-5-9-23(14-27-23)20(22)10-16-17(21(25)28-19(16)11-22)13-24-12-15-6-3-4-7-18(15)26-2/h3-4,6-7,16-17,19-20,24H,5,8-14H2,1-2H3/t16-,17+,19+,20-,22+,23+/m0/s1
InChIKeyAQSSCMNLIVYIHH-QIFKQXTKSA-N
MW385.50 g/mol
LogP3.31
Rot. Bonds5

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

(3S,3aS,4aS,5S,8aR,9aR)-3-[[(2-methoxyphenyl)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 163082193) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is (3S,3aS,4aS,5S,8aR,9aR)-3-[[(2-methoxyphenyl)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 Name(3S,3aS,4aS,5S,8aR,9aR)-3-[[(2-methoxyphenyl)methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
PubChem CID163082193
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name(3S,3aS,4aS,5S,8aR,9aR)-3-[[(2-methoxyphenyl)methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESCOc1ccccc1CNC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@H]3C[C@H]21
InChIInChI=1S/C23H31NO4/c1-22-8-5-9-23(14-27-23)20(22)10-16-17(21(25)28-19(16)11-22)13-24-12-15-6-3-4-7-18(15)26-2/h3-4,6-7,16-17,19-20,24H,5,8-14H2,1-2H3/t16-,17+,19+,20-,22+,23+/m0/s1
InChIKeyAQSSCMNLIVYIHH-QIFKQXTKSA-N
XLogP3.31
TPSA60.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,3aS,4aS,5S,8aR,9aR)-3-[[(2-methoxyphenyl)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

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Related Compounds

(3S,3aR,4aR,5R,8aR,9aR)-3-[[2-(2-methoxyphenyl)ethylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 11874986
3-[[(2-methoxyphenyl)methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 3799674
3-[[(4-fluorophenyl)methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 4964903
(3R,3aR,4aS,5R,8aR,9aR)-8a-methyl-3-[(pyridin-3-ylmethylamino)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 7069390
(3R,3aR,4aR,5R,8aR,9aR)-3-[[2-(4-methoxyphenyl)ethylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 7078514
(3S,3aR,8aR,9aR)-3-[[2-(2-methoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 132762751
(3S,3aS,4aR,8aR,9aR)-3-[[2-(2-methoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 162999617
(3R,3aR,4aS,5R,8aR,9aR)-3-[[[(1R,2R)-2-(furan-2-ylmethyl)cyclohexyl]amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 25425514
(3R,3aS,4aR,5R,8aR,9aR)-3-[[[(1S,2R)-2-(furan-2-ylmethyl)cyclohexyl]amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 163075586
(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,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
(3R,3aS,4aR,5R,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-(3-hydroxypropyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 163078178

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4aS,5S,8aR,9aR)-3-[[(2-methoxyphenyl)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 (3S,3aS,4aS,5S,8aR,9aR)-3-[[(2-methoxyphenyl)methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (CID 163082193) is (3S,3aS,4aS,5S,8aR,9aR)-3-[[(2-methoxyphenyl)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 (3S,3aS,4aS,5S,8aR,9aR)-3-[[(2-methoxyphenyl)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 (3S,3aS,4aS,5S,8aR,9aR)-3-[[(2-methoxyphenyl)methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is COc1ccccc1CNC[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,3aS,4aS,5S,8aR,9aR)-3-[[(2-methoxyphenyl)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 AQSSCMNLIVYIHH-QIFKQXTKSA-N. The full InChI is InChI=1S/C23H31NO4/c1-22-8-5-9-23(14-27-23)20(22)10-16-17(21(25)28-19(16)11-22)13-24-12-15-6-3-4-7-18(15)26-2/h3-4,6-7,16-17,19-20,24H,5,8-14H2,1-2H3/t16-,17+,19+,20-,22+,23+/m0/s1.
What are the key properties of (3S,3aS,4aS,5S,8aR,9aR)-3-[[(2-methoxyphenyl)methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
(3S,3aS,4aS,5S,8aR,9aR)-3-[[(2-methoxyphenyl)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 385.50 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4aS,5S,8aR,9aR)-3-[[(2-methoxyphenyl)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 163082193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).