methyl 3-[(3S)-6-[[5-methyl-7-(3-methylsulfonylpropoxy)-9,10-dihydrophenanthren-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate

C32H36O7S — CID 129107138

About methyl 3-[(3S)-6-[[5-methyl-7-(3-methylsulfonylpropoxy)-9,10-dihydrophenanthren-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate

methyl 3-[(3S)-6-[[5-methyl-7-(3-methylsulfonylpropoxy)-9,10-dihydrophenanthren-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate (PubChem CID 129107138) has the molecular formula C32H36O7S and a molecular weight of 564.70 g/mol. Its IUPAC name is methyl 3-[(3S)-6-[[5-methyl-7-(3-methylsulfonylpropoxy)-9,10-dihydrophenanthren-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(3S)-6-[[5-methyl-7-(3-methylsulfonylpropoxy)-9,10-dihydrophenanthren-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate
• PubChem CID: 129107138
• Molecular Formula: C32H36O7S
• Molecular Weight: 564.70 g/mol
• Exact Mass: 564.22
• IUPAC Name: methyl 3-[(3S)-6-[[5-methyl-7-(3-methylsulfonylpropoxy)-9,10-dihydrophenanthren-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate
• SMILES: COC(=O)CC[C@@H]1COc2cc(OCc3cccc4c3CCc3cc(OCCCS(C)(=O)=O)cc(C)c3-4)ccc21
• InChI: InChI=1S/C32H36O7S/c1-21-16-26(37-14-5-15-40(3,34)35)17-22-8-11-27-23(6-4-7-29(27)32(21)22)19-38-25-10-12-28-24(9-13-31(33)36-2)20-39-30(28)18-25/h4,6-7,10,12,16-18,24H,5,8-9,11,13-15,19-20H2,1-3H3/t24-/m1/s1
• InChIKey: VYTYTPQMVPTOOQ-XMMPIXPASA-N
• XLogP: 5.58
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.70
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S)-6-[[5-methyl-7-(3-methylsulfonylpropoxy)-9,10-dihydrophenanthren-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate?

The IUPAC name of methyl 3-[(3S)-6-[[5-methyl-7-(3-methylsulfonylpropoxy)-9,10-dihydrophenanthren-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate (CID 129107138) is methyl 3-[(3S)-6-[[5-methyl-7-(3-methylsulfonylpropoxy)-9,10-dihydrophenanthren-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate.

What is the SMILES notation for methyl 3-[(3S)-6-[[5-methyl-7-(3-methylsulfonylpropoxy)-9,10-dihydrophenanthren-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate?

The canonical SMILES for methyl 3-[(3S)-6-[[5-methyl-7-(3-methylsulfonylpropoxy)-9,10-dihydrophenanthren-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate is COC(=O)CC[C@@H]1COc2cc(OCc3cccc4c3CCc3cc(OCCCS(C)(=O)=O)cc(C)c3-4)ccc21.

What is the InChIKey of methyl 3-[(3S)-6-[[5-methyl-7-(3-methylsulfonylpropoxy)-9,10-dihydrophenanthren-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate?

The InChIKey is VYTYTPQMVPTOOQ-XMMPIXPASA-N. The full InChI is InChI=1S/C32H36O7S/c1-21-16-26(37-14-5-15-40(3,34)35)17-22-8-11-27-23(6-4-7-29(27)32(21)22)19-38-25-10-12-28-24(9-13-31(33)36-2)20-39-30(28)18-25/h4,6-7,10,12,16-18,24H,5,8-9,11,13-15,19-20H2,1-3H3/t24-/m1/s1.

What are the key properties of methyl 3-[(3S)-6-[[5-methyl-7-(3-methylsulfonylpropoxy)-9,10-dihydrophenanthren-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate?

methyl 3-[(3S)-6-[[5-methyl-7-(3-methylsulfonylpropoxy)-9,10-dihydrophenanthren-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate has a molecular weight of 564.70 g/mol, XLogP of 5.58, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3S)-6-[[5-methyl-7-(3-methylsulfonylpropoxy)-9,10-dihydrophenanthren-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate is sourced from PubChem (CID 129107138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).