2-O-benzyl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[3-(2-methoxyethoxy)propanoyloxy]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate

C48H64O12 — CID 164725352

About 2-O-benzyl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[3-(2-methoxyethoxy)propanoyloxy]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate

2-O-benzyl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[3-(2-methoxyethoxy)propanoyloxy]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate (PubChem CID 164725352) has the molecular formula C48H64O12 and a molecular weight of 833.03 g/mol. Its IUPAC name is 2-O-benzyl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[3-(2-methoxyethoxy)propanoyloxy]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-benzyl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[3-(2-methoxyethoxy)propanoyloxy]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate
• PubChem CID: 164725352
• Molecular Formula: C48H64O12
• Molecular Weight: 833.03 g/mol
• Exact Mass: 832.44
• IUPAC Name: 2-O-benzyl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[3-(2-methoxyethoxy)propanoyloxy]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate
• SMILES: COCCOCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)OCc5ccccc5)CC[C@]4(C)CC[C@]23C)[C@]1(C)C(=O)OCc1oc(=O)oc1C
• InChI: InChI=1S/C48H64O12/c1-30-35(59-42(53)58-30)29-57-41(52)48(7)36-14-18-47(6)39(45(36,4)17-15-37(48)60-38(50)16-23-55-25-24-54-8)34(49)26-32-33-27-44(3,20-19-43(33,2)21-22-46(32,47)5)40(51)56-28-31-12-10-9-11-13-31/h9-13,26,33,36-37,39H,14-25,27-29H2,1-8H3/t33-,36+,37-,39+,43+,44-,45-,46+,47+,48-/m0/s1
• InChIKey: TXFDEONPUFMCKT-MFSNDQJVSA-N
• XLogP: 8.25
• TPSA: 157.78 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.03
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[3-(2-methoxyethoxy)propanoyloxy]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate?

The IUPAC name of 2-O-benzyl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[3-(2-methoxyethoxy)propanoyloxy]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate (CID 164725352) is 2-O-benzyl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[3-(2-methoxyethoxy)propanoyloxy]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate.

What is the SMILES notation for 2-O-benzyl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[3-(2-methoxyethoxy)propanoyloxy]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate?

The canonical SMILES for 2-O-benzyl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[3-(2-methoxyethoxy)propanoyloxy]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate is COCCOCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)OCc5ccccc5)CC[C@]4(C)CC[C@]23C)[C@]1(C)C(=O)OCc1oc(=O)oc1C.

What is the InChIKey of 2-O-benzyl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[3-(2-methoxyethoxy)propanoyloxy]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate?

The InChIKey is TXFDEONPUFMCKT-MFSNDQJVSA-N. The full InChI is InChI=1S/C48H64O12/c1-30-35(59-42(53)58-30)29-57-41(52)48(7)36-14-18-47(6)39(45(36,4)17-15-37(48)60-38(50)16-23-55-25-24-54-8)34(49)26-32-33-27-44(3,20-19-43(33,2)21-22-46(32,47)5)40(51)56-28-31-12-10-9-11-13-31/h9-13,26,33,36-37,39H,14-25,27-29H2,1-8H3/t33-,36+,37-,39+,43+,44-,45-,46+,47+,48-/m0/s1.

What are the key properties of 2-O-benzyl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[3-(2-methoxyethoxy)propanoyloxy]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate?

2-O-benzyl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[3-(2-methoxyethoxy)propanoyloxy]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate has a molecular weight of 833.03 g/mol, XLogP of 8.25, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-benzyl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[3-(2-methoxyethoxy)propanoyloxy]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate is sourced from PubChem (CID 164725352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).