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

C26H29NO11 — CID 140789457

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

(2R,3R)-4-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoic acid (PubChem CID 140789457) has the molecular formula C26H29NO11 and a molecular weight of 531.51 g/mol. Its IUPAC name is (2R,3R)-4-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R,3R)-4-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoic acid
• PubChem CID: 140789457
• Molecular Formula: C26H29NO11
• Molecular Weight: 531.51 g/mol
• Exact Mass: 531.17
• IUPAC Name: (2R,3R)-4-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoic acid
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)O)=CC[C@@]4(O)[C@H](C2)N(C)CC[C@]314
• InChI: InChI=1S/C26H29NO11/c1-12(28)35-20(23(30)31)21(36-13(2)29)24(32)37-16-7-8-26(33)17-11-14-5-6-15(34-4)19-18(14)25(26,22(16)38-19)9-10-27(17)3/h5-7,17,20-22,33H,8-11H2,1-4H3,(H,30,31)/t17-,20+,21+,22-,25-,26+/m0/s1
• InChIKey: WOCLTPHVYICLBE-HDKMEDMZSA-N
• XLogP: 0.46
• TPSA: 158.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.51
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3R)-4-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoic acid (CID 140789457) is (2R,3R)-4-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoic acid.

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

The canonical SMILES for (2R,3R)-4-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoic acid is COc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)O)=CC[C@@]4(O)[C@H](C2)N(C)CC[C@]314.

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

The InChIKey is WOCLTPHVYICLBE-HDKMEDMZSA-N. The full InChI is InChI=1S/C26H29NO11/c1-12(28)35-20(23(30)31)21(36-13(2)29)24(32)37-16-7-8-26(33)17-11-14-5-6-15(34-4)19-18(14)25(26,22(16)38-19)9-10-27(17)3/h5-7,17,20-22,33H,8-11H2,1-4H3,(H,30,31)/t17-,20+,21+,22-,25-,26+/m0/s1.

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

(2R,3R)-4-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoic acid has a molecular weight of 531.51 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-4-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoic acid is sourced from PubChem (CID 140789457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).