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

C32H37NO12S — CID 59415703

About methyl (2S,3R,4S,5R)-3,4,5-triacetyloxy-6-[(9-acetyloxy-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,3R,4S,5R)-3,4,5-triacetyloxy-6-[(9-acetyloxy-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 59415703) has the molecular formula C32H37NO12S and a molecular weight of 659.71 g/mol. Its IUPAC name is methyl (2S,3R,4S,5R)-3,4,5-triacetyloxy-6-[(9-acetyloxy-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,3R,4S,5R)-3,4,5-triacetyloxy-6-[(9-acetyloxy-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: 59415703
• Molecular Formula: C32H37NO12S
• Molecular Weight: 659.71 g/mol
• Exact Mass: 659.20
• IUPAC Name: methyl (2S,3R,4S,5R)-3,4,5-triacetyloxy-6-[(9-acetyloxy-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]1OC(SC2C=CC3C4Cc5ccc(OC(C)=O)c6c5C3(CCN4C)C2O6)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C32H37NO12S/c1-14(34)40-21-9-7-18-13-20-19-8-10-22(29-32(19,11-12-33(20)5)23(18)24(21)44-29)46-31-28(43-17(4)37)26(42-16(3)36)25(41-15(2)35)27(45-31)30(38)39-6/h7-10,19-20,22,25-29,31H,11-13H2,1-6H3/t19?,20?,22?,25-,26+,27+,28-,29?,31?,32?/m1/s1
• InChIKey: FDACUKQNARRBTL-IBJOWLGBSA-N
• XLogP: 1.85
• TPSA: 153.20 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.71
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5R)-3,4,5-triacetyloxy-6-[(9-acetyloxy-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,3R,4S,5R)-3,4,5-triacetyloxy-6-[(9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)sulfanyl]oxane-2-carboxylate (CID 59415703) is methyl (2S,3R,4S,5R)-3,4,5-triacetyloxy-6-[(9-acetyloxy-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,3R,4S,5R)-3,4,5-triacetyloxy-6-[(9-acetyloxy-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,3R,4S,5R)-3,4,5-triacetyloxy-6-[(9-acetyloxy-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]1OC(SC2C=CC3C4Cc5ccc(OC(C)=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,3R,4S,5R)-3,4,5-triacetyloxy-6-[(9-acetyloxy-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 FDACUKQNARRBTL-IBJOWLGBSA-N. The full InChI is InChI=1S/C32H37NO12S/c1-14(34)40-21-9-7-18-13-20-19-8-10-22(29-32(19,11-12-33(20)5)23(18)24(21)44-29)46-31-28(43-17(4)37)26(42-16(3)36)25(41-15(2)35)27(45-31)30(38)39-6/h7-10,19-20,22,25-29,31H,11-13H2,1-6H3/t19?,20?,22?,25-,26+,27+,28-,29?,31?,32?/m1/s1.

What are the key properties of methyl (2S,3R,4S,5R)-3,4,5-triacetyloxy-6-[(9-acetyloxy-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,3R,4S,5R)-3,4,5-triacetyloxy-6-[(9-acetyloxy-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 659.71 g/mol, XLogP of 1.85, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3R,4S,5R)-3,4,5-triacetyloxy-6-[(9-acetyloxy-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 59415703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).