methyl (4aR,7S)-7-acetyloxy-5-benzoyloxy-4a-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C26H32O14 — CID 146156757

About methyl (4aR,7S)-7-acetyloxy-5-benzoyloxy-4a-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl (4aR,7S)-7-acetyloxy-5-benzoyloxy-4a-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 146156757) has the molecular formula C26H32O14 and a molecular weight of 568.53 g/mol. Its IUPAC name is methyl (4aR,7S)-7-acetyloxy-5-benzoyloxy-4a-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

• Compound Name: methyl (4aR,7S)-7-acetyloxy-5-benzoyloxy-4a-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
• PubChem CID: 146156757
• Molecular Formula: C26H32O14
• Molecular Weight: 568.53 g/mol
• Exact Mass: 568.18
• IUPAC Name: methyl (4aR,7S)-7-acetyloxy-5-benzoyloxy-4a-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
• SMILES: COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2[C@]1(O)C(OC(=O)c1ccccc1)C[C@]2(C)OC(C)=O
• InChI: InChI=1S/C26H32O14/c1-12(28)40-25(2)9-16(38-21(32)13-7-5-4-6-8-13)26(34)14(22(33)35-3)11-36-24(20(25)26)39-23-19(31)18(30)17(29)15(10-27)37-23/h4-8,11,15-20,23-24,27,29-31,34H,9-10H2,1-3H3/t15?,16?,17?,18?,19?,20?,23?,24?,25-,26+/m0/s1
• InChIKey: BESOZWLCVNXHPJ-SOPPYPIBSA-N
• XLogP: -1.49
• TPSA: 207.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.53
LogP ≤ 5	-1.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,7S)-7-acetyloxy-5-benzoyloxy-4a-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

The IUPAC name of methyl (4aR,7S)-7-acetyloxy-5-benzoyloxy-4a-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 146156757) is methyl (4aR,7S)-7-acetyloxy-5-benzoyloxy-4a-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

What is the SMILES notation for methyl (4aR,7S)-7-acetyloxy-5-benzoyloxy-4a-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

The canonical SMILES for methyl (4aR,7S)-7-acetyloxy-5-benzoyloxy-4a-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2[C@]1(O)C(OC(=O)c1ccccc1)C[C@]2(C)OC(C)=O.

What is the InChIKey of methyl (4aR,7S)-7-acetyloxy-5-benzoyloxy-4a-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

The InChIKey is BESOZWLCVNXHPJ-SOPPYPIBSA-N. The full InChI is InChI=1S/C26H32O14/c1-12(28)40-25(2)9-16(38-21(32)13-7-5-4-6-8-13)26(34)14(22(33)35-3)11-36-24(20(25)26)39-23-19(31)18(30)17(29)15(10-27)37-23/h4-8,11,15-20,23-24,27,29-31,34H,9-10H2,1-3H3/t15?,16?,17?,18?,19?,20?,23?,24?,25-,26+/m0/s1.

What are the key properties of methyl (4aR,7S)-7-acetyloxy-5-benzoyloxy-4a-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

methyl (4aR,7S)-7-acetyloxy-5-benzoyloxy-4a-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 568.53 g/mol, XLogP of -1.49, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4aR,7S)-7-acetyloxy-5-benzoyloxy-4a-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 146156757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).