2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxyethyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl]acetic acid

C30H35NO11 — CID 90402098

About 2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxyethyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl]acetic acid

2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxyethyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl]acetic acid (PubChem CID 90402098) has the molecular formula C30H35NO11 and a molecular weight of 585.61 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxyethyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxyethyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl]acetic acid
• PubChem CID: 90402098
• Molecular Formula: C30H35NO11
• Molecular Weight: 585.61 g/mol
• Exact Mass: 585.22
• IUPAC Name: 2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxyethyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl]acetic acid
• SMILES: CNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H]([C@H](C)OC(C)=O)[C@H](OC(C)=O)[C@H](CC(=O)O)[C@@H]3OC(C)=O)c(C)c2)c1
• InChI: InChI=1S/C30H35NO11/c1-15-12-21(20-8-7-9-22(13-20)29(37)31-6)10-11-24(15)41-30-28(40-19(5)34)23(14-25(35)36)27(39-18(4)33)26(42-30)16(2)38-17(3)32/h7-13,16,23,26-28,30H,14H2,1-6H3,(H,31,37)(H,35,36)/t16-,23-,26+,27+,28-,30-/m0/s1
• InChIKey: VXSXCQNBYDFSRR-HATYDOCDSA-N
• XLogP: 3.03
• TPSA: 163.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.61
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxyethyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl]acetic acid?

The IUPAC name of 2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxyethyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl]acetic acid (CID 90402098) is 2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxyethyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl]acetic acid.

What is the SMILES notation for 2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxyethyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl]acetic acid?

The canonical SMILES for 2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxyethyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl]acetic acid is CNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H]([C@H](C)OC(C)=O)[C@H](OC(C)=O)[C@H](CC(=O)O)[C@@H]3OC(C)=O)c(C)c2)c1.

What is the InChIKey of 2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxyethyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl]acetic acid?

The InChIKey is VXSXCQNBYDFSRR-HATYDOCDSA-N. The full InChI is InChI=1S/C30H35NO11/c1-15-12-21(20-8-7-9-22(13-20)29(37)31-6)10-11-24(15)41-30-28(40-19(5)34)23(14-25(35)36)27(39-18(4)33)26(42-30)16(2)38-17(3)32/h7-13,16,23,26-28,30H,14H2,1-6H3,(H,31,37)(H,35,36)/t16-,23-,26+,27+,28-,30-/m0/s1.

What are the key properties of 2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxyethyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl]acetic acid?

2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxyethyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl]acetic acid has a molecular weight of 585.61 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxyethyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl]acetic acid is sourced from PubChem (CID 90402098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).