(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

C26H37NO3 — CID 6572854

IUPAC(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
SMILESC[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@H]4CCCC[C@@H]4Cc4ccco4)[C@H]3C=C12
InChIInChI=1S/C26H37NO3/c1-17-7-5-11-26(2)15-24-20(14-22(17)26)21(25(28)30-24)16-27-23-10-4-3-8-18(23)13-19-9-6-12-29-19/h6,9,12,14,17-18,20-21,23-24,27H,3-5,7-8,10-11,13,15-16H2,1-2H3/t17-,18+,20+,21+,23-,24+,26+/m0/s1
InChIKeyYEXCLAFCAHCLGV-DUNDMGMKSA-N
MW411.59 g/mol
LogP5.28
Rot. Bonds5

About (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

(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 (PubChem CID 6572854) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6572854
Molecular FormulaC26H37NO3
Molecular Weight411.59 g/mol
Exact Mass411.28
IUPAC Name(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
SMILESC[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@H]4CCCC[C@@H]4Cc4ccco4)[C@H]3C=C12
InChIInChI=1S/C26H37NO3/c1-17-7-5-11-26(2)15-24-20(14-22(17)26)21(25(28)30-24)16-27-23-10-4-3-8-18(23)13-19-9-6-12-29-19/h6,9,12,14,17-18,20-21,23-24,27H,3-5,7-8,10-11,13,15-16H2,1-2H3/t17-,18+,20+,21+,23-,24+,26+/m0/s1
InChIKeyYEXCLAFCAHCLGV-DUNDMGMKSA-N
XLogP5.28
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@H]4CCCC[C@@H]4Cc4ccco4)[C@H]3C=C12.
What is the InChIKey of (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?
The InChIKey is YEXCLAFCAHCLGV-DUNDMGMKSA-N. The full InChI is InChI=1S/C26H37NO3/c1-17-7-5-11-26(2)15-24-20(14-22(17)26)21(25(28)30-24)16-27-23-10-4-3-8-18(23)13-19-9-6-12-29-19/h6,9,12,14,17-18,20-21,23-24,27H,3-5,7-8,10-11,13,15-16H2,1-2H3/t17-,18+,20+,21+,23-,24+,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 411.59 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6572854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).