[(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

C23H34NO4+ — CID 11875790

IUPAC[(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
SMILESC[C@H](CCc1ccco1)[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@@H]21
InChIInChI=1S/C23H33NO4/c1-15(6-7-16-5-3-10-26-16)24-13-18-17-11-20-22(2,12-19(17)28-21(18)25)8-4-9-23(20)14-27-23/h3,5,10,15,17-20,24H,4,6-9,11-14H2,1-2H3/p+1/t15-,17-,18-,19-,20-,22-,23-/m1/s1
InChIKeySSCYZNWHTIRQSX-FEWBRLDPSA-O
MW388.53 g/mol
LogP2.69
Rot. Bonds6

About [(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

[(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 (PubChem CID 11875790) has the molecular formula C23H34NO4+ and a molecular weight of 388.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11875790
Molecular FormulaC23H34NO4+
Molecular Weight388.53 g/mol
Exact Mass388.25
IUPAC Name[(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
SMILESC[C@H](CCc1ccco1)[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@@H]21
InChIInChI=1S/C23H33NO4/c1-15(6-7-16-5-3-10-26-16)24-13-18-17-11-20-22(2,12-19(17)28-21(18)25)8-4-9-23(20)14-27-23/h3,5,10,15,17-20,24H,4,6-9,11-14H2,1-2H3/p+1/t15-,17-,18-,19-,20-,22-,23-/m1/s1
InChIKeySSCYZNWHTIRQSX-FEWBRLDPSA-O
XLogP2.69
TPSA68.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(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
(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
[(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
[(3S,3aR,4aR,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-(4-fluorophenyl)ethyl]azanium
CID 11873814
(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-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,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
(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
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@H](CCc1ccco1)[NH2+]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)-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?
The InChIKey is SSCYZNWHTIRQSX-FEWBRLDPSA-O. The full InChI is InChI=1S/C23H33NO4/c1-15(6-7-16-5-3-10-26-16)24-13-18-17-11-20-22(2,12-19(17)28-21(18)25)8-4-9-23(20)14-27-23/h3,5,10,15,17-20,24H,4,6-9,11-14H2,1-2H3/p+1/t15-,17-,18-,19-,20-,22-,23-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 388.53 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11875790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).