(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

C26H37NO4 — CID 25425514

IUPAC(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
SMILESC[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@H](CN[C@@H]3CCCC[C@@H]3Cc3ccco3)C(=O)O[C@@H]1C2
InChIInChI=1S/C26H37NO4/c1-25-9-5-10-26(16-30-26)23(25)13-19-20(24(28)31-22(19)14-25)15-27-21-8-3-2-6-17(21)12-18-7-4-11-29-18/h4,7,11,17,19-23,27H,2-3,5-6,8-10,12-16H2,1H3/t17-,19-,20+,21-,22-,23+,25-,26+/m1/s1
InChIKeyGXZYBCLGOGIELF-IKMFLMAVSA-N
MW427.59 g/mol
LogP4.50
Rot. Bonds5

About (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

(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 (PubChem CID 25425514) has the molecular formula C26H37NO4 and a molecular weight of 427.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25425514
Molecular FormulaC26H37NO4
Molecular Weight427.59 g/mol
Exact Mass427.27
IUPAC Name(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
SMILESC[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@H](CN[C@@H]3CCCC[C@@H]3Cc3ccco3)C(=O)O[C@@H]1C2
InChIInChI=1S/C26H37NO4/c1-25-9-5-10-26(16-30-26)23(25)13-19-20(24(28)31-22(19)14-25)15-27-21-8-3-2-6-17(21)12-18-7-4-11-29-18/h4,7,11,17,19-23,27H,2-3,5-6,8-10,12-16H2,1H3/t17-,19-,20+,21-,22-,23+,25-,26+/m1/s1
InChIKeyGXZYBCLGOGIELF-IKMFLMAVSA-N
XLogP4.50
TPSA64.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.50
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,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 with MolForge

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Related Compounds

(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
[(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,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
(3S,3aR,5S,8aR,9aR)-3-[[[(1S,2R)-2-(furan-2-ylmethyl)cyclohexyl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 6572854
(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
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
(3R,3aR,4aS,5R,8aR,9aR)-8a-methyl-3-[(pyridin-3-ylmethylamino)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 7069390
(3S,3aS,4aS,5S,8aR,9aR)-3-[[(2-methoxyphenyl)methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 163082193
(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,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
3-[(8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl)methylamino]propyl-dibutylazanium
CID 4979049

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@H](CN[C@@H]3CCCC[C@@H]3Cc3ccco3)C(=O)O[C@@H]1C2.
What is the InChIKey of (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?
The InChIKey is GXZYBCLGOGIELF-IKMFLMAVSA-N. The full InChI is InChI=1S/C26H37NO4/c1-25-9-5-10-26(16-30-26)23(25)13-19-20(24(28)31-22(19)14-25)15-27-21-8-3-2-6-17(21)12-18-7-4-11-29-18/h4,7,11,17,19-23,27H,2-3,5-6,8-10,12-16H2,1H3/t17-,19-,20+,21-,22-,23+,25-,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 427.59 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25425514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).