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

C100H112N4O24 — CID 161388550

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

(2R)-4-[[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-methyl-4-oxobutanoic acid;(2S)-4-[[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-methyl-4-oxobutanoic acid;[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-phenylpropanoate;[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-phenylpropanoate (PubChem CID 161388550) has the molecular formula C100H112N4O24 and a molecular weight of 1754.00 g/mol. Its IUPAC name is (2R)-4-[[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-methyl-4-oxobutanoic acid;(2S)-4-[[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-methyl-4-oxobutanoic acid;[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-phenylpropanoate;[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-phenylpropanoate.

Molecular Properties

• Compound Name: (2R)-4-[[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-methyl-4-oxobutanoic acid;(2S)-4-[[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-methyl-4-oxobutanoic acid;[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-phenylpropanoate;[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-phenylpropanoate
• PubChem CID: 161388550
• Molecular Formula: C100H112N4O24
• Molecular Weight: 1754.00 g/mol
• Exact Mass: 1752.77
• IUPAC Name: (2R)-4-[[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-methyl-4-oxobutanoic acid;(2S)-4-[[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-methyl-4-oxobutanoic acid;[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-phenylpropanoate;[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-phenylpropanoate
• SMILES: C[C@@H](C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4C2(CCN3C)C1O5)c1ccccc1.C[C@@H](CC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4C2(CCN3C)C1O5)C(=O)O.C[C@H](C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4C2(CCN3C)C1O5)c1ccccc1.C[C@H](CC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4C2(CCN3C)C1O5)C(=O)O
• InChI: InChI=1S/2C27H29NO5.2C23H27NO7/c2*1-16(17-6-4-3-5-7-17)25(30)32-20-10-11-27(31)21-14-18-8-9-19(15-29)23-22(18)26(27,24(20)33-23)12-13-28(21)2;2*1-12(21(27)28)9-17(26)30-15-5-6-23(29)16-10-13-3-4-14(11-25)19-18(13)22(23,20(15)31-19)7-8-24(16)2/h2*3-10,16,21,24,29,31H,11-15H2,1-2H3;2*3-5,12,16,20,25,29H,6-11H2,1-2H3,(H,27,28)/t16-,21+,24?,26?,27+;16-,21-,24?,26?,27-;12-,16+,20?,22?,23+;12-,16-,20?,22?,23-/m0101/s1
• InChIKey: VSRASISGTOSKIZ-ZJUMFFRHSA-N
• XLogP: 7.83
• TPSA: 391.52 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1754.00
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-4-[[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-methyl-4-oxobutanoic acid;(2S)-4-[[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-methyl-4-oxobutanoic acid;[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-phenylpropanoate;[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-phenylpropanoate (CID 161388550) is (2R)-4-[[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-methyl-4-oxobutanoic acid;(2S)-4-[[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-methyl-4-oxobutanoic acid;[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-phenylpropanoate;[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-phenylpropanoate.

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

The canonical SMILES for (2R)-4-[[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-methyl-4-oxobutanoic acid;(2S)-4-[[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-methyl-4-oxobutanoic acid;[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-phenylpropanoate;[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-phenylpropanoate is C[C@@H](C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4C2(CCN3C)C1O5)c1ccccc1.C[C@@H](CC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4C2(CCN3C)C1O5)C(=O)O.C[C@H](C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4C2(CCN3C)C1O5)c1ccccc1.C[C@H](CC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4C2(CCN3C)C1O5)C(=O)O.

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

The InChIKey is VSRASISGTOSKIZ-ZJUMFFRHSA-N. The full InChI is InChI=1S/2C27H29NO5.2C23H27NO7/c2*1-16(17-6-4-3-5-7-17)25(30)32-20-10-11-27(31)21-14-18-8-9-19(15-29)23-22(18)26(27,24(20)33-23)12-13-28(21)2;2*1-12(21(27)28)9-17(26)30-15-5-6-23(29)16-10-13-3-4-14(11-25)19-18(13)22(23,20(15)31-19)7-8-24(16)2/h2*3-10,16,21,24,29,31H,11-15H2,1-2H3;2*3-5,12,16,20,25,29H,6-11H2,1-2H3,(H,27,28)/t16-,21+,24?,26?,27+;16-,21-,24?,26?,27-;12-,16+,20?,22?,23+;12-,16-,20?,22?,23-/m0101/s1.

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

(2R)-4-[[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-methyl-4-oxobutanoic acid;(2S)-4-[[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-methyl-4-oxobutanoic acid;[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-phenylpropanoate;[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-phenylpropanoate has a molecular weight of 1754.00 g/mol, XLogP of 7.83, 18 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-methyl-4-oxobutanoic acid;(2S)-4-[[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-methyl-4-oxobutanoic acid;[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-phenylpropanoate;[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-phenylpropanoate is sourced from PubChem (CID 161388550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).