(2R,3S,4S,5S,6S)-6-[[(4R,4aS,7R,7aR,12bS)-4a,7-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C25H31NO10 — CID 124545050

About (2R,3S,4S,5S,6S)-6-[[(4R,4aS,7R,7aR,12bS)-4a,7-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2R,3S,4S,5S,6S)-6-[[(4R,4aS,7R,7aR,12bS)-4a,7-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 124545050) has the molecular formula C25H31NO10 and a molecular weight of 505.52 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-6-[[(4R,4aS,7R,7aR,12bS)-4a,7-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S,4S,5S,6S)-6-[[(4R,4aS,7R,7aR,12bS)-4a,7-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 124545050
• Molecular Formula: C25H31NO10
• Molecular Weight: 505.52 g/mol
• Exact Mass: 505.19
• IUPAC Name: (2R,3S,4S,5S,6S)-6-[[(4R,4aS,7R,7aR,12bS)-4a,7-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: C=CCN1CC[C@]23c4c5ccc(O[C@@H]6O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]6O)c4O[C@H]2[C@H](O)CC[C@@]3(O)[C@H]1C5
• InChI: InChI=1S/C25H31NO10/c1-2-8-26-9-7-24-15-11-3-4-13(34-23-18(30)16(28)17(29)20(36-23)22(31)32)19(15)35-21(24)12(27)5-6-25(24,33)14(26)10-11/h2-4,12,14,16-18,20-21,23,27-30,33H,1,5-10H2,(H,31,32)/t12-,14-,16+,17+,18+,20-,21+,23-,24+,25-/m1/s1
• InChIKey: OZQAAEZUQYITNF-KRNPAAQASA-N
• XLogP: -1.34
• TPSA: 169.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.52
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-6-[[(4R,4aS,7R,7aR,12bS)-4a,7-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,3S,4S,5S,6S)-6-[[(4R,4aS,7R,7aR,12bS)-4a,7-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 124545050) is (2R,3S,4S,5S,6S)-6-[[(4R,4aS,7R,7aR,12bS)-4a,7-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,3S,4S,5S,6S)-6-[[(4R,4aS,7R,7aR,12bS)-4a,7-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,3S,4S,5S,6S)-6-[[(4R,4aS,7R,7aR,12bS)-4a,7-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is C=CCN1CC[C@]23c4c5ccc(O[C@@H]6O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]6O)c4O[C@H]2[C@H](O)CC[C@@]3(O)[C@H]1C5.

What is the InChIKey of (2R,3S,4S,5S,6S)-6-[[(4R,4aS,7R,7aR,12bS)-4a,7-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is OZQAAEZUQYITNF-KRNPAAQASA-N. The full InChI is InChI=1S/C25H31NO10/c1-2-8-26-9-7-24-15-11-3-4-13(34-23-18(30)16(28)17(29)20(36-23)22(31)32)19(15)35-21(24)12(27)5-6-25(24,33)14(26)10-11/h2-4,12,14,16-18,20-21,23,27-30,33H,1,5-10H2,(H,31,32)/t12-,14-,16+,17+,18+,20-,21+,23-,24+,25-/m1/s1.

What are the key properties of (2R,3S,4S,5S,6S)-6-[[(4R,4aS,7R,7aR,12bS)-4a,7-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2R,3S,4S,5S,6S)-6-[[(4R,4aS,7R,7aR,12bS)-4a,7-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 505.52 g/mol, XLogP of -1.34, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5S,6S)-6-[[(4R,4aS,7R,7aR,12bS)-4a,7-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 124545050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).