methyl (2S,3S,4S,5R,6S)-6-[[(4S,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate

C30H35NO12 — CID 71750843

About methyl (2S,3S,4S,5R,6S)-6-[[(4S,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-6-[[(4S,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate (PubChem CID 71750843) has the molecular formula C30H35NO12 and a molecular weight of 601.61 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-6-[[(4S,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6S)-6-[[(4S,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate
• PubChem CID: 71750843
• Molecular Formula: C30H35NO12
• Molecular Weight: 601.61 g/mol
• Exact Mass: 601.22
• IUPAC Name: methyl (2S,3S,4S,5R,6S)-6-[[(4S,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate
• SMILES: COC(=O)[C@H]1O[C@@H](Oc2ccc3c4c2O[C@H]2[C@@H](O)C=C[C@H]5[C@H](C3)N(C)CC[C@@]452)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C30H35NO12/c1-13(32)38-23-24(39-14(2)33)26(40-15(3)34)29(43-25(23)28(36)37-5)41-20-9-6-16-12-18-17-7-8-19(35)27-30(17,10-11-31(18)4)21(16)22(20)42-27/h6-9,17-19,23-27,29,35H,10-12H2,1-5H3/t17-,18-,19-,23-,24-,25-,26+,27-,29+,30-/m0/s1
• InChIKey: OJXQIAQIYWRVMF-HIRJWNRASA-N
• XLogP: 0.56
• TPSA: 156.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.61
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-6-[[(4S,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6S)-6-[[(4S,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate (CID 71750843) is methyl (2S,3S,4S,5R,6S)-6-[[(4S,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-6-[[(4S,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6S)-6-[[(4S,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc3c4c2O[C@H]2[C@@H](O)C=C[C@H]5[C@H](C3)N(C)CC[C@@]452)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of methyl (2S,3S,4S,5R,6S)-6-[[(4S,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate?

The InChIKey is OJXQIAQIYWRVMF-HIRJWNRASA-N. The full InChI is InChI=1S/C30H35NO12/c1-13(32)38-23-24(39-14(2)33)26(40-15(3)34)29(43-25(23)28(36)37-5)41-20-9-6-16-12-18-17-7-8-19(35)27-30(17,10-11-31(18)4)21(16)22(20)42-27/h6-9,17-19,23-27,29,35H,10-12H2,1-5H3/t17-,18-,19-,23-,24-,25-,26+,27-,29+,30-/m0/s1.

What are the key properties of methyl (2S,3S,4S,5R,6S)-6-[[(4S,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate?

methyl (2S,3S,4S,5R,6S)-6-[[(4S,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate has a molecular weight of 601.61 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6S)-6-[[(4S,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate is sourced from PubChem (CID 71750843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).