(3S,3'R,4'S,5'S,6'R)-5-ethyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane]

C47H46O5S — CID 59279091

About (3S,3'R,4'S,5'S,6'R)-5-ethyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane]

(3S,3'R,4'S,5'S,6'R)-5-ethyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane] (PubChem CID 59279091) has the molecular formula C47H46O5S and a molecular weight of 722.95 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-5-ethyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane].

Molecular Properties

• Compound Name: (3S,3'R,4'S,5'S,6'R)-5-ethyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane]
• PubChem CID: 59279091
• Molecular Formula: C47H46O5S
• Molecular Weight: 722.95 g/mol
• Exact Mass: 722.31
• IUPAC Name: (3S,3'R,4'S,5'S,6'R)-5-ethyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane]
• SMILES: CCc1cc2c(c3ccccc13)CO[C@]21S[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C47H46O5S/c1-2-38-27-42-41(40-26-16-15-25-39(38)40)32-52-47(42)46(51-31-37-23-13-6-14-24-37)45(50-30-36-21-11-5-12-22-36)44(49-29-35-19-9-4-10-20-35)43(53-47)33-48-28-34-17-7-3-8-18-34/h3-27,43-46H,2,28-33H2,1H3/t43-,44-,45+,46-,47+/m1/s1
• InChIKey: AJZDJWVHFUPEEI-LKAPIVENSA-N
• XLogP: 10.17
• TPSA: 46.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.95
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'S,5'S,6'R)-5-ethyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane]?

The IUPAC name of (3S,3'R,4'S,5'S,6'R)-5-ethyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane] (CID 59279091) is (3S,3'R,4'S,5'S,6'R)-5-ethyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane].

What is the SMILES notation for (3S,3'R,4'S,5'S,6'R)-5-ethyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane]?

The canonical SMILES for (3S,3'R,4'S,5'S,6'R)-5-ethyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane] is CCc1cc2c(c3ccccc13)CO[C@]21S[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of (3S,3'R,4'S,5'S,6'R)-5-ethyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane]?

The InChIKey is AJZDJWVHFUPEEI-LKAPIVENSA-N. The full InChI is InChI=1S/C47H46O5S/c1-2-38-27-42-41(40-26-16-15-25-39(38)40)32-52-47(42)46(51-31-37-23-13-6-14-24-37)45(50-30-36-21-11-5-12-22-36)44(49-29-35-19-9-4-10-20-35)43(53-47)33-48-28-34-17-7-3-8-18-34/h3-27,43-46H,2,28-33H2,1H3/t43-,44-,45+,46-,47+/m1/s1.

What are the key properties of (3S,3'R,4'S,5'S,6'R)-5-ethyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane]?

(3S,3'R,4'S,5'S,6'R)-5-ethyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane] has a molecular weight of 722.95 g/mol, XLogP of 10.17, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'R,4'S,5'S,6'R)-5-ethyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane] is sourced from PubChem (CID 59279091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).