[(3aR,4R,6E,9R,10Z,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-[[(E)-4-acetyloxy-2-methylbut-2-enoyl]oxymethyl]-4-hydroxybut-2-enoate

C29H36O11 — CID 162902731

About [(3aR,4R,6E,9R,10Z,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-[[(E)-4-acetyloxy-2-methylbut-2-enoyl]oxymethyl]-4-hydroxybut-2-enoate

[(3aR,4R,6E,9R,10Z,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-[[(E)-4-acetyloxy-2-methylbut-2-enoyl]oxymethyl]-4-hydroxybut-2-enoate (PubChem CID 162902731) has the molecular formula C29H36O11 and a molecular weight of 560.60 g/mol. Its IUPAC name is [(3aR,4R,6E,9R,10Z,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-[[(E)-4-acetyloxy-2-methylbut-2-enoyl]oxymethyl]-4-hydroxybut-2-enoate.

Molecular Properties

• Compound Name: [(3aR,4R,6E,9R,10Z,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-[[(E)-4-acetyloxy-2-methylbut-2-enoyl]oxymethyl]-4-hydroxybut-2-enoate
• PubChem CID: 162902731
• Molecular Formula: C29H36O11
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.23
• IUPAC Name: [(3aR,4R,6E,9R,10Z,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-[[(E)-4-acetyloxy-2-methylbut-2-enoyl]oxymethyl]-4-hydroxybut-2-enoate
• SMILES: C=C1C(=O)O[C@H]2/C=C(/C)[C@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)COC(=O)/C(C)=C/COC(C)=O)[C@@H]12
• InChI: InChI=1S/C29H36O11/c1-16-7-8-23(38-21(6)32)18(3)14-25-26(19(4)28(34)39-25)24(13-16)40-29(35)22(9-11-30)15-37-27(33)17(2)10-12-36-20(5)31/h7,9-10,14,23-26,30H,4,8,11-13,15H2,1-3,5-6H3/b16-7+,17-10+,18-14-,22-9+/t23-,24-,25+,26-/m1/s1
• InChIKey: PKYJMASTYUXQGJ-IDKULNKWSA-N
• XLogP: 2.59
• TPSA: 151.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 [(3aR,4R,6E,9R,10Z,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-[[(E)-4-acetyloxy-2-methylbut-2-enoyl]oxymethyl]-4-hydroxybut-2-enoate?

The IUPAC name of [(3aR,4R,6E,9R,10Z,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-[[(E)-4-acetyloxy-2-methylbut-2-enoyl]oxymethyl]-4-hydroxybut-2-enoate (CID 162902731) is [(3aR,4R,6E,9R,10Z,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-[[(E)-4-acetyloxy-2-methylbut-2-enoyl]oxymethyl]-4-hydroxybut-2-enoate.

What is the SMILES notation for [(3aR,4R,6E,9R,10Z,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-[[(E)-4-acetyloxy-2-methylbut-2-enoyl]oxymethyl]-4-hydroxybut-2-enoate?

The canonical SMILES for [(3aR,4R,6E,9R,10Z,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-[[(E)-4-acetyloxy-2-methylbut-2-enoyl]oxymethyl]-4-hydroxybut-2-enoate is C=C1C(=O)O[C@H]2/C=C(/C)[C@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)COC(=O)/C(C)=C/COC(C)=O)[C@@H]12.

What is the InChIKey of [(3aR,4R,6E,9R,10Z,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-[[(E)-4-acetyloxy-2-methylbut-2-enoyl]oxymethyl]-4-hydroxybut-2-enoate?

The InChIKey is PKYJMASTYUXQGJ-IDKULNKWSA-N. The full InChI is InChI=1S/C29H36O11/c1-16-7-8-23(38-21(6)32)18(3)14-25-26(19(4)28(34)39-25)24(13-16)40-29(35)22(9-11-30)15-37-27(33)17(2)10-12-36-20(5)31/h7,9-10,14,23-26,30H,4,8,11-13,15H2,1-3,5-6H3/b16-7+,17-10+,18-14-,22-9+/t23-,24-,25+,26-/m1/s1.

What are the key properties of [(3aR,4R,6E,9R,10Z,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-[[(E)-4-acetyloxy-2-methylbut-2-enoyl]oxymethyl]-4-hydroxybut-2-enoate?

[(3aR,4R,6E,9R,10Z,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-[[(E)-4-acetyloxy-2-methylbut-2-enoyl]oxymethyl]-4-hydroxybut-2-enoate has a molecular weight of 560.60 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6E,9R,10Z,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-[[(E)-4-acetyloxy-2-methylbut-2-enoyl]oxymethyl]-4-hydroxybut-2-enoate is sourced from PubChem (CID 162902731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).