(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

C26H37NO4 — CID 24867682

IUPAC(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
SMILESC[C@@H](CN(C)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)C3CC21)[C@H](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/t17-,19?,20+,21+,22?,23-,25+,26-/m0/s1
InChIKeyUIRJEEIPORNOGR-MTCBBITFSA-N
MW427.59 g/mol
LogP3.81
Rot. Bonds6

About (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

(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 (PubChem CID 24867682) has the molecular formula C26H37NO4 and a molecular weight of 427.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24867682
Molecular FormulaC26H37NO4
Molecular Weight427.59 g/mol
Exact Mass427.27
IUPAC Name(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
SMILESC[C@@H](CN(C)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)C3CC21)[C@H](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/t17-,19?,20+,21+,22?,23-,25+,26-/m0/s1
InChIKeyUIRJEEIPORNOGR-MTCBBITFSA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](CN(C)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)C3CC21)[C@H](O)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is UIRJEEIPORNOGR-MTCBBITFSA-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/t17-,19?,20+,21+,22?,23-,25+,26-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 24867682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).