(3R,3aR,4aS,5S,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 162902440

IUPAC(3R,3aR,4aS,5S,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)[C@H]3C[C@H]12)[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-TXVMWEOJSA-N
MW427.59 g/mol
LogP3.81
Rot. Bonds6

About (3R,3aR,4aS,5S,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

(3R,3aR,4aS,5S,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 162902440) has the molecular formula C26H37NO4 and a molecular weight of 427.59 g/mol. Its IUPAC name is (3R,3aR,4aS,5S,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(3R,3aR,4aS,5S,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 CID162902440
Molecular FormulaC26H37NO4
Molecular Weight427.59 g/mol
Exact Mass427.27
IUPAC Name(3R,3aR,4aS,5S,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)[C@H]3C[C@H]12)[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-TXVMWEOJSA-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 (3R,3aR,4aS,5S,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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Related Compounds

(3S,3aS,4aS,5S,8aR,9aR)-3-[[[(2R,3R)-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 162902442
(3S,3aR,4aR,5R,8aR,9aR)-3-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 11876215
(3S,3aS,4aR,5S,8aR,9aR)-3-[[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 163078030
(3R,3aR,4aR,5R,8aR,9aR)-3-[[benzyl(2-hydroxyethyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 7077852
(3S,3aS,4aR,5S,8aR,9aR)-3-[[4-[(S)-(4-chlorophenyl)-phenylmethyl]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 163078009
(3R,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-[(4-phenylpiperazin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 7070130
(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 11873629
(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
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
(3aR,4aS,8aR,9aR)-3-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 155901300
(3R,3aR,4aS,8aR,9aR)-3-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 124867913
(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

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4aS,5S,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 (3R,3aR,4aS,5S,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 162902440) is (3R,3aR,4aS,5S,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 (3R,3aR,4aS,5S,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 (3R,3aR,4aS,5S,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)[C@H]3C[C@H]12)[C@H](O)c1ccccc1.
What is the InChIKey of (3R,3aR,4aS,5S,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-TXVMWEOJSA-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 (3R,3aR,4aS,5S,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?
(3R,3aR,4aS,5S,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 (3R,3aR,4aS,5S,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 162902440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).