(3S,3aR,4aR,5S,8aR,9aR)-3-[[[(2R)-4-(furan-2-yl)butan-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

C24H35NO4 — CID 11876609

IUPAC(3S,3aR,4aR,5S,8aR,9aR)-3-[[[(2R)-4-(furan-2-yl)butan-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
SMILESC[C@H](CCc1ccco1)N(C)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@@H]21
InChIInChI=1S/C24H35NO4/c1-16(7-8-17-6-4-11-27-17)25(3)14-19-18-12-21-23(2,13-20(18)29-22(19)26)9-5-10-24(21)15-28-24/h4,6,11,16,18-21H,5,7-10,12-15H2,1-3H3/t16-,18-,19-,20-,21-,23-,24-/m1/s1
InChIKeyRFDZLHQISAXUIQ-XBNLDRLWSA-N
MW401.55 g/mol
LogP4.06
Rot. Bonds6

About (3S,3aR,4aR,5S,8aR,9aR)-3-[[[(2R)-4-(furan-2-yl)butan-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

(3S,3aR,4aR,5S,8aR,9aR)-3-[[[(2R)-4-(furan-2-yl)butan-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 (PubChem CID 11876609) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is (3S,3aR,4aR,5S,8aR,9aR)-3-[[[(2R)-4-(furan-2-yl)butan-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.

Molecular Properties

Compound Name(3S,3aR,4aR,5S,8aR,9aR)-3-[[[(2R)-4-(furan-2-yl)butan-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
PubChem CID11876609
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC Name(3S,3aR,4aR,5S,8aR,9aR)-3-[[[(2R)-4-(furan-2-yl)butan-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
SMILESC[C@H](CCc1ccco1)N(C)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@@H]21
InChIInChI=1S/C24H35NO4/c1-16(7-8-17-6-4-11-27-17)25(3)14-19-18-12-21-23(2,13-20(18)29-22(19)26)9-5-10-24(21)15-28-24/h4,6,11,16,18-21H,5,7-10,12-15H2,1-3H3/t16-,18-,19-,20-,21-,23-,24-/m1/s1
InChIKeyRFDZLHQISAXUIQ-XBNLDRLWSA-N
XLogP4.06
TPSA55.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,3aR,4aR,5S,8aR,9aR)-3-[[[(2R)-4-(furan-2-yl)butan-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 with MolForge

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Related Compounds

[(3S,3aR,4aR,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl-[(2R)-4-(furan-2-yl)butan-2-yl]azanium
CID 11875790
(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
(3R,3aS,4aR,5R,8aR,9aR)-3-[[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 163077932
(3S,3aR,4aR,5R,8aR,9aR)-3-[[benzyl(methyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 11875705
(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)-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
(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,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,3aR,4aR,5R,8aR,9aR)-3-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 11876756
(3R,3aS,4aR,5S,8aR,9aR)-3-[[4-(furan-2-carbonyl)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 163077810
[(3R,3aR,4aS,5R,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl-(2-phenylethyl)azanium
CID 7078290

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4aR,5S,8aR,9aR)-3-[[[(2R)-4-(furan-2-yl)butan-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?
The IUPAC name of (3S,3aR,4aR,5S,8aR,9aR)-3-[[[(2R)-4-(furan-2-yl)butan-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 11876609) is (3S,3aR,4aR,5S,8aR,9aR)-3-[[[(2R)-4-(furan-2-yl)butan-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.
What is the SMILES notation for (3S,3aR,4aR,5S,8aR,9aR)-3-[[[(2R)-4-(furan-2-yl)butan-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?
The canonical SMILES for (3S,3aR,4aR,5S,8aR,9aR)-3-[[[(2R)-4-(furan-2-yl)butan-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 is C[C@H](CCc1ccco1)N(C)C[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,5S,8aR,9aR)-3-[[[(2R)-4-(furan-2-yl)butan-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?
The InChIKey is RFDZLHQISAXUIQ-XBNLDRLWSA-N. The full InChI is InChI=1S/C24H35NO4/c1-16(7-8-17-6-4-11-27-17)25(3)14-19-18-12-21-23(2,13-20(18)29-22(19)26)9-5-10-24(21)15-28-24/h4,6,11,16,18-21H,5,7-10,12-15H2,1-3H3/t16-,18-,19-,20-,21-,23-,24-/m1/s1.
What are the key properties of (3S,3aR,4aR,5S,8aR,9aR)-3-[[[(2R)-4-(furan-2-yl)butan-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?
(3S,3aR,4aR,5S,8aR,9aR)-3-[[[(2R)-4-(furan-2-yl)butan-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 has a molecular weight of 401.55 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4aR,5S,8aR,9aR)-3-[[[(2R)-4-(furan-2-yl)butan-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 is sourced from PubChem (CID 11876609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).