ethyl 3-[[4-[[2-methyl-5-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]methoxy]propanoate

C32H40O10S — CID 166846001

About ethyl 3-[[4-[[2-methyl-5-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]methoxy]propanoate

ethyl 3-[[4-[[2-methyl-5-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]methoxy]propanoate (PubChem CID 166846001) has the molecular formula C32H40O10S and a molecular weight of 616.73 g/mol. Its IUPAC name is ethyl 3-[[4-[[2-methyl-5-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]methoxy]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[4-[[2-methyl-5-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]methoxy]propanoate
• PubChem CID: 166846001
• Molecular Formula: C32H40O10S
• Molecular Weight: 616.73 g/mol
• Exact Mass: 616.23
• IUPAC Name: ethyl 3-[[4-[[2-methyl-5-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]methoxy]propanoate
• SMILES: CCOC(=O)CCOCc1ccc(Cc2cc(C3O[C@H](SC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2C)cc1
• InChI: InChI=1S/C32H40O10S/c1-7-38-27(36)14-15-37-18-24-11-9-23(10-12-24)16-26-17-25(13-8-19(26)2)28-29(39-20(3)33)30(40-21(4)34)31(41-22(5)35)32(42-28)43-6/h8-13,17,28-32H,7,14-16,18H2,1-6H3/t28?,29-,30+,31-,32+/m0/s1
• InChIKey: DGCFWQLGWKFYJY-WJKMWANGSA-N
• XLogP: 4.61
• TPSA: 123.66 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.73
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[[2-methyl-5-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]methoxy]propanoate?

The IUPAC name of ethyl 3-[[4-[[2-methyl-5-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]methoxy]propanoate (CID 166846001) is ethyl 3-[[4-[[2-methyl-5-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]methoxy]propanoate.

What is the SMILES notation for ethyl 3-[[4-[[2-methyl-5-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]methoxy]propanoate?

The canonical SMILES for ethyl 3-[[4-[[2-methyl-5-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]methoxy]propanoate is CCOC(=O)CCOCc1ccc(Cc2cc(C3O[C@H](SC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2C)cc1.

What is the InChIKey of ethyl 3-[[4-[[2-methyl-5-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]methoxy]propanoate?

The InChIKey is DGCFWQLGWKFYJY-WJKMWANGSA-N. The full InChI is InChI=1S/C32H40O10S/c1-7-38-27(36)14-15-37-18-24-11-9-23(10-12-24)16-26-17-25(13-8-19(26)2)28-29(39-20(3)33)30(40-21(4)34)31(41-22(5)35)32(42-28)43-6/h8-13,17,28-32H,7,14-16,18H2,1-6H3/t28?,29-,30+,31-,32+/m0/s1.

What are the key properties of ethyl 3-[[4-[[2-methyl-5-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]methoxy]propanoate?

ethyl 3-[[4-[[2-methyl-5-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]methoxy]propanoate has a molecular weight of 616.73 g/mol, XLogP of 4.61, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[4-[[2-methyl-5-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]methoxy]propanoate is sourced from PubChem (CID 166846001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).