(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde

C27H30F3NO11 — CID 161344161

About (2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde

(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 161344161) has the molecular formula C27H30F3NO11 and a molecular weight of 601.53 g/mol. Its IUPAC name is (2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: (2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde
• PubChem CID: 161344161
• Molecular Formula: C27H30F3NO11
• Molecular Weight: 601.53 g/mol
• Exact Mass: 601.18
• IUPAC Name: (2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde
• SMILES: C[C@H](O)C(=O)O[C@@H](CC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)O.O=CC(F)(F)F
• InChI: InChI=1S/C25H29NO10.C2HF3O/c1-12(28)23(32)35-16(22(30)31)10-18(29)34-15-5-6-25(33)17-9-13-3-4-14(11-27)20-19(13)24(25,21(15)36-20)7-8-26(17)2;3-2(4,5)1-6/h3-5,12,16-17,21,27-28,33H,6-11H2,1-2H3,(H,30,31);1H/t12-,16-,17+,21-,24-,25+;/m0./s1
• InChIKey: VNBOVKACZZVQRX-RPJULGKMSA-N
• XLogP: 0.51
• TPSA: 180.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.53
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde?

The IUPAC name of (2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde (CID 161344161) is (2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for (2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for (2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde is C[C@H](O)C(=O)O[C@@H](CC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)O.O=CC(F)(F)F.

What is the InChIKey of (2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde?

The InChIKey is VNBOVKACZZVQRX-RPJULGKMSA-N. The full InChI is InChI=1S/C25H29NO10.C2HF3O/c1-12(28)23(32)35-16(22(30)31)10-18(29)34-15-5-6-25(33)17-9-13-3-4-14(11-27)20-19(13)24(25,21(15)36-20)7-8-26(17)2;3-2(4,5)1-6/h3-5,12,16-17,21,27-28,33H,6-11H2,1-2H3,(H,30,31);1H/t12-,16-,17+,21-,24-,25+;/m0./s1.

What are the key properties of (2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde?

(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 601.53 g/mol, XLogP of 0.51, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161344161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).