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

C30H35NO11S — CID 11527372

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

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)sulfanyl]oxane-2-carboxylate (PubChem CID 11527372) has the molecular formula C30H35NO11S and a molecular weight of 617.67 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)sulfanyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)sulfanyl]oxane-2-carboxylate
• PubChem CID: 11527372
• Molecular Formula: C30H35NO11S
• Molecular Weight: 617.67 g/mol
• Exact Mass: 617.19
• IUPAC Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)sulfanyl]oxane-2-carboxylate
• SMILES: COC(=O)[C@H]1O[C@@H](SC2C=CC3C4Cc5ccc(O)c6c5C3(CCN4C)C2O6)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C30H35NO11S/c1-13(32)38-23-24(39-14(2)33)26(40-15(3)34)29(42-25(23)28(36)37-5)43-20-9-7-17-18-12-16-6-8-19(35)22-21(16)30(17,27(20)41-22)10-11-31(18)4/h6-9,17-18,20,23-27,29,35H,10-12H2,1-5H3/t17?,18?,20?,23-,24-,25-,26+,27?,29-,30?/m0/s1
• InChIKey: AODYBGGPJRWXMB-QOQCTBEMSA-N
• XLogP: 1.63
• TPSA: 147.13 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	617.67
LogP ≤ 5	1.63
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)-3,4,5-triacetyloxy-6-[(9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)sulfanyl]oxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)sulfanyl]oxane-2-carboxylate (CID 11527372) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)sulfanyl]oxane-2-carboxylate.

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

The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)sulfanyl]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](SC2C=CC3C4Cc5ccc(O)c6c5C3(CCN4C)C2O6)[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)-3,4,5-triacetyloxy-6-[(9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)sulfanyl]oxane-2-carboxylate?

The InChIKey is AODYBGGPJRWXMB-QOQCTBEMSA-N. The full InChI is InChI=1S/C30H35NO11S/c1-13(32)38-23-24(39-14(2)33)26(40-15(3)34)29(42-25(23)28(36)37-5)43-20-9-7-17-18-12-16-6-8-19(35)22-21(16)30(17,27(20)41-22)10-11-31(18)4/h6-9,17-18,20,23-27,29,35H,10-12H2,1-5H3/t17?,18?,20?,23-,24-,25-,26+,27?,29-,30?/m0/s1.

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

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)sulfanyl]oxane-2-carboxylate has a molecular weight of 617.67 g/mol, XLogP of 1.63, 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)-3,4,5-triacetyloxy-6-[(9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)sulfanyl]oxane-2-carboxylate is sourced from PubChem (CID 11527372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).