2-[2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethoxy]acetic acid

C23H29NO8 — CID 71189721

About 2-[2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethoxy]acetic acid

2-[2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethoxy]acetic acid (PubChem CID 71189721) has the molecular formula C23H29NO8 and a molecular weight of 447.48 g/mol. Its IUPAC name is 2-[2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethoxy]acetic acid
• PubChem CID: 71189721
• Molecular Formula: C23H29NO8
• Molecular Weight: 447.48 g/mol
• Exact Mass: 447.19
• IUPAC Name: 2-[2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethoxy]acetic acid
• SMILES: COc1ccc(C)c2c1O[C@H]1C(OC(=O)COCC(=O)O)=CC[C@@]3(O)[C@@H](C)N(C)CC[C@]213
• InChI: InChI=1S/C23H29NO8/c1-13-5-6-15(29-4)20-19(13)22-9-10-24(3)14(2)23(22,28)8-7-16(21(22)32-20)31-18(27)12-30-11-17(25)26/h5-7,14,21,28H,8-12H2,1-4H3,(H,25,26)/t14-,21+,22+,23-/m1/s1
• InChIKey: VGRSTDJTAORPQW-VOAOOXFISA-N
• XLogP: 1.39
• TPSA: 114.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.48
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethoxy]acetic acid?

The IUPAC name of 2-[2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethoxy]acetic acid (CID 71189721) is 2-[2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethoxy]acetic acid.

What is the SMILES notation for 2-[2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethoxy]acetic acid?

The canonical SMILES for 2-[2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethoxy]acetic acid is COc1ccc(C)c2c1O[C@H]1C(OC(=O)COCC(=O)O)=CC[C@@]3(O)[C@@H](C)N(C)CC[C@]213.

What is the InChIKey of 2-[2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethoxy]acetic acid?

The InChIKey is VGRSTDJTAORPQW-VOAOOXFISA-N. The full InChI is InChI=1S/C23H29NO8/c1-13-5-6-15(29-4)20-19(13)22-9-10-24(3)14(2)23(22,28)8-7-16(21(22)32-20)31-18(27)12-30-11-17(25)26/h5-7,14,21,28H,8-12H2,1-4H3,(H,25,26)/t14-,21+,22+,23-/m1/s1.

What are the key properties of 2-[2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethoxy]acetic acid?

2-[2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethoxy]acetic acid has a molecular weight of 447.48 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 71189721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).