[1-acetyloxy-4-(1,2-diacetyloxy-4-methylpent-3-enyl)-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate

C28H36O10 — CID 74051779

About [1-acetyloxy-4-(1,2-diacetyloxy-4-methylpent-3-enyl)-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate

[1-acetyloxy-4-(1,2-diacetyloxy-4-methylpent-3-enyl)-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate (PubChem CID 74051779) has the molecular formula C28H36O10 and a molecular weight of 532.59 g/mol. Its IUPAC name is [1-acetyloxy-4-(1,2-diacetyloxy-4-methylpent-3-enyl)-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate.

Molecular Properties

• Compound Name: [1-acetyloxy-4-(1,2-diacetyloxy-4-methylpent-3-enyl)-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate
• PubChem CID: 74051779
• Molecular Formula: C28H36O10
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.23
• IUPAC Name: [1-acetyloxy-4-(1,2-diacetyloxy-4-methylpent-3-enyl)-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate
• SMILES: C=C1CC(=O)C=C(COC(C)=O)CCC2C(C(OC(C)=O)C(C=C(C)C)OC(C)=O)=COC(OC(C)=O)C12
• InChI: InChI=1S/C28H36O10/c1-15(2)10-25(36-18(5)30)27(37-19(6)31)24-14-35-28(38-20(7)32)26-16(3)11-22(33)12-21(8-9-23(24)26)13-34-17(4)29/h10,12,14,23,25-28H,3,8-9,11,13H2,1-2,4-7H3
• InChIKey: KBWYWJOALZYDSK-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 131.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-4-(1,2-diacetyloxy-4-methylpent-3-enyl)-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate?

The IUPAC name of [1-acetyloxy-4-(1,2-diacetyloxy-4-methylpent-3-enyl)-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate (CID 74051779) is [1-acetyloxy-4-(1,2-diacetyloxy-4-methylpent-3-enyl)-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate.

What is the SMILES notation for [1-acetyloxy-4-(1,2-diacetyloxy-4-methylpent-3-enyl)-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate?

The canonical SMILES for [1-acetyloxy-4-(1,2-diacetyloxy-4-methylpent-3-enyl)-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate is C=C1CC(=O)C=C(COC(C)=O)CCC2C(C(OC(C)=O)C(C=C(C)C)OC(C)=O)=COC(OC(C)=O)C12.

What is the InChIKey of [1-acetyloxy-4-(1,2-diacetyloxy-4-methylpent-3-enyl)-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate?

The InChIKey is KBWYWJOALZYDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O10/c1-15(2)10-25(36-18(5)30)27(37-19(6)31)24-14-35-28(38-20(7)32)26-16(3)11-22(33)12-21(8-9-23(24)26)13-34-17(4)29/h10,12,14,23,25-28H,3,8-9,11,13H2,1-2,4-7H3.

What are the key properties of [1-acetyloxy-4-(1,2-diacetyloxy-4-methylpent-3-enyl)-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate?

[1-acetyloxy-4-(1,2-diacetyloxy-4-methylpent-3-enyl)-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate has a molecular weight of 532.59 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-acetyloxy-4-(1,2-diacetyloxy-4-methylpent-3-enyl)-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate is sourced from PubChem (CID 74051779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).