(2S)-2-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxycarbonyloxy-2-acetyloxyacetic acid

C26H29NO12 — CID 129177148

About (2S)-2-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxycarbonyloxy-2-acetyloxyacetic acid

(2S)-2-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxycarbonyloxy-2-acetyloxyacetic acid (PubChem CID 129177148) has the molecular formula C26H29NO12 and a molecular weight of 547.51 g/mol. Its IUPAC name is (2S)-2-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxycarbonyloxy-2-acetyloxyacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxycarbonyloxy-2-acetyloxyacetic acid
• PubChem CID: 129177148
• Molecular Formula: C26H29NO12
• Molecular Weight: 547.51 g/mol
• Exact Mass: 547.17
• IUPAC Name: (2S)-2-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxycarbonyloxy-2-acetyloxyacetic acid
• SMILES: CC(=O)O[C@@H](OC(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)O
• InChI: InChI=1S/C26H29NO12/c1-12(35-24(33)39-23(21(30)31)36-13(2)29)22(32)37-16-6-7-26(34)17-10-14-4-5-15(11-28)19-18(14)25(26,20(16)38-19)8-9-27(17)3/h4-6,12,17,20,23,28,34H,7-11H2,1-3H3,(H,30,31)/t12-,17+,20-,23-,25-,26+/m0/s1
• InChIKey: UWECEECBEJIBGW-DJTBXNBWSA-N
• XLogP: 0.52
• TPSA: 178.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.51
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxycarbonyloxy-2-acetyloxyacetic acid?

The IUPAC name of (2S)-2-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxycarbonyloxy-2-acetyloxyacetic acid (CID 129177148) is (2S)-2-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxycarbonyloxy-2-acetyloxyacetic acid.

What is the SMILES notation for (2S)-2-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxycarbonyloxy-2-acetyloxyacetic acid?

The canonical SMILES for (2S)-2-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxycarbonyloxy-2-acetyloxyacetic acid is CC(=O)O[C@@H](OC(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)O.

What is the InChIKey of (2S)-2-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxycarbonyloxy-2-acetyloxyacetic acid?

The InChIKey is UWECEECBEJIBGW-DJTBXNBWSA-N. The full InChI is InChI=1S/C26H29NO12/c1-12(35-24(33)39-23(21(30)31)36-13(2)29)22(32)37-16-6-7-26(34)17-10-14-4-5-15(11-28)19-18(14)25(26,20(16)38-19)8-9-27(17)3/h4-6,12,17,20,23,28,34H,7-11H2,1-3H3,(H,30,31)/t12-,17+,20-,23-,25-,26+/m0/s1.

What are the key properties of (2S)-2-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxycarbonyloxy-2-acetyloxyacetic acid?

(2S)-2-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxycarbonyloxy-2-acetyloxyacetic acid has a molecular weight of 547.51 g/mol, XLogP of 0.52, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxycarbonyloxy-2-acetyloxyacetic acid is sourced from PubChem (CID 129177148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).