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

C27H38N2O4 — CID 124867277

IUPAC(3R,3aR,4aR,5R,8aR,9aR)-3-[[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESCOc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@H]34)C[C@H]2C)c1
InChIInChI=1S/C27H38N2O4/c1-18-15-28(10-11-29(18)19-6-4-7-20(12-19)31-3)16-22-21-13-24-26(2,14-23(21)33-25(22)30)8-5-9-27(24)17-32-27/h4,6-7,12,18,21-24H,5,8-11,13-17H2,1-3H3/t18-,21-,22+,23-,24-,26-,27+/m1/s1
InChIKeyBHDFYQPSESKSJM-CUQLHPEISA-N
MW454.61 g/mol
LogP3.73
Rot. Bonds4

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

(3R,3aR,4aR,5R,8aR,9aR)-3-[[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (PubChem CID 124867277) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is (3R,3aR,4aR,5R,8aR,9aR)-3-[[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]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,4aR,5R,8aR,9aR)-3-[[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
PubChem CID124867277
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC Name(3R,3aR,4aR,5R,8aR,9aR)-3-[[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESCOc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@H]34)C[C@H]2C)c1
InChIInChI=1S/C27H38N2O4/c1-18-15-28(10-11-29(18)19-6-4-7-20(12-19)31-3)16-22-21-13-24-26(2,14-23(21)33-25(22)30)8-5-9-27(24)17-32-27/h4,6-7,12,18,21-24H,5,8-11,13-17H2,1-3H3/t18-,21-,22+,23-,24-,26-,27+/m1/s1
InChIKeyBHDFYQPSESKSJM-CUQLHPEISA-N
XLogP3.73
TPSA54.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,3aR,4aR,5R,8aR,9aR)-3-[[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]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 (3R,3aR,4aR,5R,8aR,9aR)-3-[[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]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,4aR,5R,8aR,9aR)-3-[[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-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 124867277) is (3R,3aR,4aR,5R,8aR,9aR)-3-[[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]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,4aR,5R,8aR,9aR)-3-[[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]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,4aR,5R,8aR,9aR)-3-[[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is COc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@H]34)C[C@H]2C)c1.
What is the InChIKey of (3R,3aR,4aR,5R,8aR,9aR)-3-[[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]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 BHDFYQPSESKSJM-CUQLHPEISA-N. The full InChI is InChI=1S/C27H38N2O4/c1-18-15-28(10-11-29(18)19-6-4-7-20(12-19)31-3)16-22-21-13-24-26(2,14-23(21)33-25(22)30)8-5-9-27(24)17-32-27/h4,6-7,12,18,21-24H,5,8-11,13-17H2,1-3H3/t18-,21-,22+,23-,24-,26-,27+/m1/s1.
What are the key properties of (3R,3aR,4aR,5R,8aR,9aR)-3-[[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
(3R,3aR,4aR,5R,8aR,9aR)-3-[[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]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 454.61 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4aR,5R,8aR,9aR)-3-[[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]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 124867277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).