[(3aR,4R,6Z,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-methylpropanoate

C19H26O5 — CID 162863404

About [(3aR,4R,6Z,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-methylpropanoate

[(3aR,4R,6Z,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-methylpropanoate (PubChem CID 162863404) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is [(3aR,4R,6Z,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [(3aR,4R,6Z,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-methylpropanoate
• PubChem CID: 162863404
• Molecular Formula: C19H26O5
• Molecular Weight: 334.41 g/mol
• Exact Mass: 334.18
• IUPAC Name: [(3aR,4R,6Z,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-methylpropanoate
• SMILES: C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\COC(=O)C(C)C)C[C@@H](O)[C@@H]12
• InChI: InChI=1S/C19H26O5/c1-11(2)18(21)23-10-14-7-5-6-12(3)8-16-17(15(20)9-14)13(4)19(22)24-16/h7-8,11,15-17,20H,4-6,9-10H2,1-3H3/b12-8+,14-7-/t15-,16-,17-/m1/s1
• InChIKey: SXNAGHAHPYPASB-RSWNHLEVSA-N
• XLogP: 2.70
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.41
LogP ≤ 5	2.70
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,6Z,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-methylpropanoate?

The IUPAC name of [(3aR,4R,6Z,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-methylpropanoate (CID 162863404) is [(3aR,4R,6Z,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-methylpropanoate.

What is the SMILES notation for [(3aR,4R,6Z,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-methylpropanoate?

The canonical SMILES for [(3aR,4R,6Z,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-methylpropanoate is C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\COC(=O)C(C)C)C[C@@H](O)[C@@H]12.

What is the InChIKey of [(3aR,4R,6Z,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-methylpropanoate?

The InChIKey is SXNAGHAHPYPASB-RSWNHLEVSA-N. The full InChI is InChI=1S/C19H26O5/c1-11(2)18(21)23-10-14-7-5-6-12(3)8-16-17(15(20)9-14)13(4)19(22)24-16/h7-8,11,15-17,20H,4-6,9-10H2,1-3H3/b12-8+,14-7-/t15-,16-,17-/m1/s1.

What are the key properties of [(3aR,4R,6Z,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-methylpropanoate?

[(3aR,4R,6Z,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-methylpropanoate has a molecular weight of 334.41 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6Z,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 162863404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).