methyl (1S,4aR,5S,8aR)-5-[2-[2-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C32H43NO5 — CID 40818757

About methyl (1S,4aR,5S,8aR)-5-[2-[2-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

methyl (1S,4aR,5S,8aR)-5-[2-[2-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 40818757) has the molecular formula C32H43NO5 and a molecular weight of 521.70 g/mol. Its IUPAC name is methyl (1S,4aR,5S,8aR)-5-[2-[2-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,4aR,5S,8aR)-5-[2-[2-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
• PubChem CID: 40818757
• Molecular Formula: C32H43NO5
• Molecular Weight: 521.70 g/mol
• Exact Mass: 521.31
• IUPAC Name: methyl (1S,4aR,5S,8aR)-5-[2-[2-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
• SMILES: C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN[C@H](Cc1ccccc1)C(=O)OC
• InChI: InChI=1S/C32H43NO5/c1-22-12-15-28-31(2,17-9-18-32(28,3)30(35)37-5)25(22)14-13-24-16-19-38-27(24)21-33-26(29(34)36-4)20-23-10-7-6-8-11-23/h6-8,10-11,16,19,25-26,28,33H,1,9,12-15,17-18,20-21H2,2-5H3/t25-,26+,28+,31+,32-/m0/s1
• InChIKey: VBZABTLPKKERQO-XRFXZYFTSA-N
• XLogP: 6.04
• TPSA: 77.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.70
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aR,5S,8aR)-5-[2-[2-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?

The IUPAC name of methyl (1S,4aR,5S,8aR)-5-[2-[2-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 40818757) is methyl (1S,4aR,5S,8aR)-5-[2-[2-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

What is the SMILES notation for methyl (1S,4aR,5S,8aR)-5-[2-[2-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?

The canonical SMILES for methyl (1S,4aR,5S,8aR)-5-[2-[2-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN[C@H](Cc1ccccc1)C(=O)OC.

What is the InChIKey of methyl (1S,4aR,5S,8aR)-5-[2-[2-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?

The InChIKey is VBZABTLPKKERQO-XRFXZYFTSA-N. The full InChI is InChI=1S/C32H43NO5/c1-22-12-15-28-31(2,17-9-18-32(28,3)30(35)37-5)25(22)14-13-24-16-19-38-27(24)21-33-26(29(34)36-4)20-23-10-7-6-8-11-23/h6-8,10-11,16,19,25-26,28,33H,1,9,12-15,17-18,20-21H2,2-5H3/t25-,26+,28+,31+,32-/m0/s1.

What are the key properties of methyl (1S,4aR,5S,8aR)-5-[2-[2-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?

methyl (1S,4aR,5S,8aR)-5-[2-[2-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 521.70 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,4aR,5S,8aR)-5-[2-[2-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 40818757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).