(3aR,4R,6E,10E,11aS)-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid

C20H24O6 — CID 162924583

About (3aR,4R,6E,10E,11aS)-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid

(3aR,4R,6E,10E,11aS)-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid (PubChem CID 162924583) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is (3aR,4R,6E,10E,11aS)-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid.

Molecular Properties

• Compound Name: (3aR,4R,6E,10E,11aS)-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
• PubChem CID: 162924583
• Molecular Formula: C20H24O6
• Molecular Weight: 360.41 g/mol
• Exact Mass: 360.16
• IUPAC Name: (3aR,4R,6E,10E,11aS)-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
• SMILES: C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C(=O)O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12
• InChI: InChI=1S/C20H24O6/c1-5-12(3)19(23)25-16-10-14(18(21)22)8-6-7-11(2)9-15-17(16)13(4)20(24)26-15/h5,8-9,15-17H,4,6-7,10H2,1-3H3,(H,21,22)/b11-9+,12-5-,14-8+/t15-,16+,17-/m0/s1
• InChIKey: IOPBGRHISQTQKP-KIOSWZEQSA-N
• XLogP: 3.10
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.41
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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,10E,11aS)-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid?

The IUPAC name of (3aR,4R,6E,10E,11aS)-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid (CID 162924583) is (3aR,4R,6E,10E,11aS)-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid.

What is the SMILES notation for (3aR,4R,6E,10E,11aS)-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid?

The canonical SMILES for (3aR,4R,6E,10E,11aS)-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid is C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C(=O)O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12.

What is the InChIKey of (3aR,4R,6E,10E,11aS)-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid?

The InChIKey is IOPBGRHISQTQKP-KIOSWZEQSA-N. The full InChI is InChI=1S/C20H24O6/c1-5-12(3)19(23)25-16-10-14(18(21)22)8-6-7-11(2)9-15-17(16)13(4)20(24)26-15/h5,8-9,15-17H,4,6-7,10H2,1-3H3,(H,21,22)/b11-9+,12-5-,14-8+/t15-,16+,17-/m0/s1.

What are the key properties of (3aR,4R,6E,10E,11aS)-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid?

(3aR,4R,6E,10E,11aS)-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid has a molecular weight of 360.41 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,6E,10E,11aS)-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid is sourced from PubChem (CID 162924583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).