(2S)-2-[(E)-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]-4-oxobut-2-enoyl]oxybutanoic acid

C26H29NO9 — CID 129175772

About (2S)-2-[(E)-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]-4-oxobut-2-enoyl]oxybutanoic acid

(2S)-2-[(E)-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]-4-oxobut-2-enoyl]oxybutanoic acid (PubChem CID 129175772) has the molecular formula C26H29NO9 and a molecular weight of 499.52 g/mol. Its IUPAC name is (2S)-2-[(E)-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]-4-oxobut-2-enoyl]oxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(E)-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]-4-oxobut-2-enoyl]oxybutanoic acid
• PubChem CID: 129175772
• Molecular Formula: C26H29NO9
• Molecular Weight: 499.52 g/mol
• Exact Mass: 499.18
• IUPAC Name: (2S)-2-[(E)-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]-4-oxobut-2-enoyl]oxybutanoic acid
• SMILES: CC[C@H](OC(=O)/C=C/C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4C2(CCN3C)C1O5)C(=O)O
• InChI: InChI=1S/C26H29NO9/c1-3-16(24(31)32)34-19(29)6-7-20(30)35-17-8-9-26(33)18-12-14-4-5-15(13-28)22-21(14)25(26,23(17)36-22)10-11-27(18)2/h4-8,16,18,23,28,33H,3,9-13H2,1-2H3,(H,31,32)/b7-6+/t16-,18+,23?,25?,26+/m0/s1
• InChIKey: SVXXYOLTZPIBTC-QOFRRJCYSA-N
• XLogP: 0.96
• TPSA: 142.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.52
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E)-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]-4-oxobut-2-enoyl]oxybutanoic acid?

The IUPAC name of (2S)-2-[(E)-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]-4-oxobut-2-enoyl]oxybutanoic acid (CID 129175772) is (2S)-2-[(E)-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]-4-oxobut-2-enoyl]oxybutanoic acid.

What is the SMILES notation for (2S)-2-[(E)-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]-4-oxobut-2-enoyl]oxybutanoic acid?

The canonical SMILES for (2S)-2-[(E)-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]-4-oxobut-2-enoyl]oxybutanoic acid is CC[C@H](OC(=O)/C=C/C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4C2(CCN3C)C1O5)C(=O)O.

What is the InChIKey of (2S)-2-[(E)-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]-4-oxobut-2-enoyl]oxybutanoic acid?

The InChIKey is SVXXYOLTZPIBTC-QOFRRJCYSA-N. The full InChI is InChI=1S/C26H29NO9/c1-3-16(24(31)32)34-19(29)6-7-20(30)35-17-8-9-26(33)18-12-14-4-5-15(13-28)22-21(14)25(26,23(17)36-22)10-11-27(18)2/h4-8,16,18,23,28,33H,3,9-13H2,1-2H3,(H,31,32)/b7-6+/t16-,18+,23?,25?,26+/m0/s1.

What are the key properties of (2S)-2-[(E)-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]-4-oxobut-2-enoyl]oxybutanoic acid?

(2S)-2-[(E)-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]-4-oxobut-2-enoyl]oxybutanoic acid has a molecular weight of 499.52 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(E)-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]-4-oxobut-2-enoyl]oxybutanoic acid is sourced from PubChem (CID 129175772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).