diethyl 2-[(3S,11aS)-11a-methyl-7-phenylmethoxy-3,3a,3b,4,5,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-3-yl]propanedioate

C31H38O6 — CID 21018230

About diethyl 2-[(3S,11aS)-11a-methyl-7-phenylmethoxy-3,3a,3b,4,5,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-3-yl]propanedioate

diethyl 2-[(3S,11aS)-11a-methyl-7-phenylmethoxy-3,3a,3b,4,5,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-3-yl]propanedioate (PubChem CID 21018230) has the molecular formula C31H38O6 and a molecular weight of 506.64 g/mol. Its IUPAC name is diethyl 2-[(3S,11aS)-11a-methyl-7-phenylmethoxy-3,3a,3b,4,5,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-3-yl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[(3S,11aS)-11a-methyl-7-phenylmethoxy-3,3a,3b,4,5,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-3-yl]propanedioate
• PubChem CID: 21018230
• Molecular Formula: C31H38O6
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.27
• IUPAC Name: diethyl 2-[(3S,11aS)-11a-methyl-7-phenylmethoxy-3,3a,3b,4,5,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-3-yl]propanedioate
• SMILES: CCOC(=O)C(C(=O)OCC)C1CO[C@@]2(C)CCC3c4ccc(OCc5ccccc5)cc4CCC3C12
• InChI: InChI=1S/C31H38O6/c1-4-34-29(32)27(30(33)35-5-2)26-19-37-31(3)16-15-24-23-14-12-22(36-18-20-9-7-6-8-10-20)17-21(23)11-13-25(24)28(26)31/h6-10,12,14,17,24-28H,4-5,11,13,15-16,18-19H2,1-3H3/t24?,25?,26?,28?,31-/m0/s1
• InChIKey: MVFLBTMHQHMZQA-QSQZSWGSSA-N
• XLogP: 5.47
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3S,11aS)-11a-methyl-7-phenylmethoxy-3,3a,3b,4,5,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-3-yl]propanedioate?

The IUPAC name of diethyl 2-[(3S,11aS)-11a-methyl-7-phenylmethoxy-3,3a,3b,4,5,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-3-yl]propanedioate (CID 21018230) is diethyl 2-[(3S,11aS)-11a-methyl-7-phenylmethoxy-3,3a,3b,4,5,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-3-yl]propanedioate.

What is the SMILES notation for diethyl 2-[(3S,11aS)-11a-methyl-7-phenylmethoxy-3,3a,3b,4,5,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-3-yl]propanedioate?

The canonical SMILES for diethyl 2-[(3S,11aS)-11a-methyl-7-phenylmethoxy-3,3a,3b,4,5,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-3-yl]propanedioate is CCOC(=O)C(C(=O)OCC)C1CO[C@@]2(C)CCC3c4ccc(OCc5ccccc5)cc4CCC3C12.

What is the InChIKey of diethyl 2-[(3S,11aS)-11a-methyl-7-phenylmethoxy-3,3a,3b,4,5,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-3-yl]propanedioate?

The InChIKey is MVFLBTMHQHMZQA-QSQZSWGSSA-N. The full InChI is InChI=1S/C31H38O6/c1-4-34-29(32)27(30(33)35-5-2)26-19-37-31(3)16-15-24-23-14-12-22(36-18-20-9-7-6-8-10-20)17-21(23)11-13-25(24)28(26)31/h6-10,12,14,17,24-28H,4-5,11,13,15-16,18-19H2,1-3H3/t24?,25?,26?,28?,31-/m0/s1.

What are the key properties of diethyl 2-[(3S,11aS)-11a-methyl-7-phenylmethoxy-3,3a,3b,4,5,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-3-yl]propanedioate?

diethyl 2-[(3S,11aS)-11a-methyl-7-phenylmethoxy-3,3a,3b,4,5,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-3-yl]propanedioate has a molecular weight of 506.64 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[(3S,11aS)-11a-methyl-7-phenylmethoxy-3,3a,3b,4,5,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-3-yl]propanedioate is sourced from PubChem (CID 21018230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).