(2R,3R,4S,5R,6R)-6-ethyl-2-[2-[2-[(4-ethylphenyl)methyl]phenyl]-1,3-dithian-2-yl]-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol

C41H48O4S2 — CID 58133514

About (2R,3R,4S,5R,6R)-6-ethyl-2-[2-[2-[(4-ethylphenyl)methyl]phenyl]-1,3-dithian-2-yl]-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol

(2R,3R,4S,5R,6R)-6-ethyl-2-[2-[2-[(4-ethylphenyl)methyl]phenyl]-1,3-dithian-2-yl]-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol (PubChem CID 58133514) has the molecular formula C41H48O4S2 and a molecular weight of 668.97 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-6-ethyl-2-[2-[2-[(4-ethylphenyl)methyl]phenyl]-1,3-dithian-2-yl]-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-6-ethyl-2-[2-[2-[(4-ethylphenyl)methyl]phenyl]-1,3-dithian-2-yl]-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol
• PubChem CID: 58133514
• Molecular Formula: C41H48O4S2
• Molecular Weight: 668.97 g/mol
• Exact Mass: 668.30
• IUPAC Name: (2R,3R,4S,5R,6R)-6-ethyl-2-[2-[2-[(4-ethylphenyl)methyl]phenyl]-1,3-dithian-2-yl]-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol
• SMILES: CCc1ccc(Cc2ccccc2C2([C@]3(O)O[C@H](CC)[C@@H](C)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)SCCCS2)cc1
• InChI: InChI=1S/C41H48O4S2/c1-4-31-21-23-32(24-22-31)27-35-19-12-13-20-36(35)41(46-25-14-26-47-41)40(42)39(44-29-34-17-10-7-11-18-34)38(30(3)37(5-2)45-40)43-28-33-15-8-6-9-16-33/h6-13,15-24,30,37-39,42H,4-5,14,25-29H2,1-3H3/t30-,37-,38+,39-,40-/m1/s1
• InChIKey: PPBFELXZNYHUIL-XGMSLRGMSA-N
• XLogP: 9.17
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.97
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-6-ethyl-2-[2-[2-[(4-ethylphenyl)methyl]phenyl]-1,3-dithian-2-yl]-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol?

The IUPAC name of (2R,3R,4S,5R,6R)-6-ethyl-2-[2-[2-[(4-ethylphenyl)methyl]phenyl]-1,3-dithian-2-yl]-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol (CID 58133514) is (2R,3R,4S,5R,6R)-6-ethyl-2-[2-[2-[(4-ethylphenyl)methyl]phenyl]-1,3-dithian-2-yl]-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol.

What is the SMILES notation for (2R,3R,4S,5R,6R)-6-ethyl-2-[2-[2-[(4-ethylphenyl)methyl]phenyl]-1,3-dithian-2-yl]-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol?

The canonical SMILES for (2R,3R,4S,5R,6R)-6-ethyl-2-[2-[2-[(4-ethylphenyl)methyl]phenyl]-1,3-dithian-2-yl]-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol is CCc1ccc(Cc2ccccc2C2([C@]3(O)O[C@H](CC)[C@@H](C)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)SCCCS2)cc1.

What is the InChIKey of (2R,3R,4S,5R,6R)-6-ethyl-2-[2-[2-[(4-ethylphenyl)methyl]phenyl]-1,3-dithian-2-yl]-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol?

The InChIKey is PPBFELXZNYHUIL-XGMSLRGMSA-N. The full InChI is InChI=1S/C41H48O4S2/c1-4-31-21-23-32(24-22-31)27-35-19-12-13-20-36(35)41(46-25-14-26-47-41)40(42)39(44-29-34-17-10-7-11-18-34)38(30(3)37(5-2)45-40)43-28-33-15-8-6-9-16-33/h6-13,15-24,30,37-39,42H,4-5,14,25-29H2,1-3H3/t30-,37-,38+,39-,40-/m1/s1.

What are the key properties of (2R,3R,4S,5R,6R)-6-ethyl-2-[2-[2-[(4-ethylphenyl)methyl]phenyl]-1,3-dithian-2-yl]-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol?

(2R,3R,4S,5R,6R)-6-ethyl-2-[2-[2-[(4-ethylphenyl)methyl]phenyl]-1,3-dithian-2-yl]-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol has a molecular weight of 668.97 g/mol, XLogP of 9.17, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-6-ethyl-2-[2-[2-[(4-ethylphenyl)methyl]phenyl]-1,3-dithian-2-yl]-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol is sourced from PubChem (CID 58133514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).