methyl (3aS,4S,5R,6E,10E,11aR)-4-acetyloxy-10-(hydroxymethyl)-5-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate

C23H30O9 — CID 162924764

About methyl (3aS,4S,5R,6E,10E,11aR)-4-acetyloxy-10-(hydroxymethyl)-5-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate

methyl (3aS,4S,5R,6E,10E,11aR)-4-acetyloxy-10-(hydroxymethyl)-5-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate (PubChem CID 162924764) has the molecular formula C23H30O9 and a molecular weight of 450.48 g/mol. Its IUPAC name is methyl (3aS,4S,5R,6E,10E,11aR)-4-acetyloxy-10-(hydroxymethyl)-5-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate.

Molecular Properties

• Compound Name: methyl (3aS,4S,5R,6E,10E,11aR)-4-acetyloxy-10-(hydroxymethyl)-5-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
• PubChem CID: 162924764
• Molecular Formula: C23H30O9
• Molecular Weight: 450.48 g/mol
• Exact Mass: 450.19
• IUPAC Name: methyl (3aS,4S,5R,6E,10E,11aR)-4-acetyloxy-10-(hydroxymethyl)-5-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
• SMILES: C=C1C(=O)O[C@@H]2/C=C(/CO)CC/C=C(/C(=O)OC)[C@@H](OC(=O)[C@H](C)CC)[C@@H](OC(C)=O)[C@@H]12
• InChI: InChI=1S/C23H30O9/c1-6-12(2)21(26)32-19-16(23(28)29-5)9-7-8-15(11-24)10-17-18(13(3)22(27)31-17)20(19)30-14(4)25/h9-10,12,17-20,24H,3,6-8,11H2,1-2,4-5H3/b15-10+,16-9+/t12-,17-,18+,19-,20+/m1/s1
• InChIKey: WZGLSXXHBBQBMZ-UXPLSOBUSA-N
• XLogP: 1.79
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.48
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,5R,6E,10E,11aR)-4-acetyloxy-10-(hydroxymethyl)-5-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate?

The IUPAC name of methyl (3aS,4S,5R,6E,10E,11aR)-4-acetyloxy-10-(hydroxymethyl)-5-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate (CID 162924764) is methyl (3aS,4S,5R,6E,10E,11aR)-4-acetyloxy-10-(hydroxymethyl)-5-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate.

What is the SMILES notation for methyl (3aS,4S,5R,6E,10E,11aR)-4-acetyloxy-10-(hydroxymethyl)-5-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate?

The canonical SMILES for methyl (3aS,4S,5R,6E,10E,11aR)-4-acetyloxy-10-(hydroxymethyl)-5-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate is C=C1C(=O)O[C@@H]2/C=C(/CO)CC/C=C(/C(=O)OC)[C@@H](OC(=O)[C@H](C)CC)[C@@H](OC(C)=O)[C@@H]12.

What is the InChIKey of methyl (3aS,4S,5R,6E,10E,11aR)-4-acetyloxy-10-(hydroxymethyl)-5-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate?

The InChIKey is WZGLSXXHBBQBMZ-UXPLSOBUSA-N. The full InChI is InChI=1S/C23H30O9/c1-6-12(2)21(26)32-19-16(23(28)29-5)9-7-8-15(11-24)10-17-18(13(3)22(27)31-17)20(19)30-14(4)25/h9-10,12,17-20,24H,3,6-8,11H2,1-2,4-5H3/b15-10+,16-9+/t12-,17-,18+,19-,20+/m1/s1.

What are the key properties of methyl (3aS,4S,5R,6E,10E,11aR)-4-acetyloxy-10-(hydroxymethyl)-5-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate?

methyl (3aS,4S,5R,6E,10E,11aR)-4-acetyloxy-10-(hydroxymethyl)-5-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate has a molecular weight of 450.48 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aS,4S,5R,6E,10E,11aR)-4-acetyloxy-10-(hydroxymethyl)-5-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate is sourced from PubChem (CID 162924764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).