[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate

C32H36ClNO8 — CID 155346407

About [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate

[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate (PubChem CID 155346407) has the molecular formula C32H36ClNO8 and a molecular weight of 598.09 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate
• PubChem CID: 155346407
• Molecular Formula: C32H36ClNO8
• Molecular Weight: 598.09 g/mol
• Exact Mass: 597.21
• IUPAC Name: [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate
• SMILES: N[C@@H](Cc1ccccc1)C(=O)OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C32H36ClNO8/c33-25-11-8-21(16-22(25)14-20-6-9-23(10-7-20)41-24-12-13-39-17-24)31-30(37)29(36)28(35)27(42-31)18-40-32(38)26(34)15-19-4-2-1-3-5-19/h1-11,16,24,26-31,35-37H,12-15,17-18,34H2/t24-,26+,27-,28-,29+,30-,31+/m1/s1
• InChIKey: JFLJKSZNCKPJFX-DLONGVAASA-N
• XLogP: 2.73
• TPSA: 140.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.09
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate?

The IUPAC name of [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate (CID 155346407) is [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate is N[C@@H](Cc1ccccc1)C(=O)OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate?

The InChIKey is JFLJKSZNCKPJFX-DLONGVAASA-N. The full InChI is InChI=1S/C32H36ClNO8/c33-25-11-8-21(16-22(25)14-20-6-9-23(10-7-20)41-24-12-13-39-17-24)31-30(37)29(36)28(35)27(42-31)18-40-32(38)26(34)15-19-4-2-1-3-5-19/h1-11,16,24,26-31,35-37H,12-15,17-18,34H2/t24-,26+,27-,28-,29+,30-,31+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate?

[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 598.09 g/mol, XLogP of 2.73, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 155346407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).