[(3aR,4S,6E,9Z,11R,11aS)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-11-yl] 4-nitrobenzoate

C27H27NO9 — CID 178174338

About [(3aR,4S,6E,9Z,11R,11aS)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-11-yl] 4-nitrobenzoate

[(3aR,4S,6E,9Z,11R,11aS)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-11-yl] 4-nitrobenzoate (PubChem CID 178174338) has the molecular formula C27H27NO9 and a molecular weight of 509.51 g/mol. Its IUPAC name is [(3aR,4S,6E,9Z,11R,11aS)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-11-yl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [(3aR,4S,6E,9Z,11R,11aS)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-11-yl] 4-nitrobenzoate
• PubChem CID: 178174338
• Molecular Formula: C27H27NO9
• Molecular Weight: 509.51 g/mol
• Exact Mass: 509.17
• IUPAC Name: [(3aR,4S,6E,9Z,11R,11aS)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-11-yl] 4-nitrobenzoate
• SMILES: C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)C/C(C)=C/C(=O)/C=C(/C)[C@H]2OC(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H27NO9/c1-6-15(3)25(30)35-21-12-14(2)11-20(29)13-16(4)23(24-22(21)17(5)26(31)37-24)36-27(32)18-7-9-19(10-8-18)28(33)34/h6-11,13,21-24H,5,12H2,1-4H3/b14-11+,15-6+,16-13-/t21-,22+,23+,24-/m0/s1
• InChIKey: XNIMBZGRAVJJGS-KPZKAPFJSA-N
• XLogP: 3.96
• TPSA: 139.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.51
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6E,9Z,11R,11aS)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-11-yl] 4-nitrobenzoate?

The IUPAC name of [(3aR,4S,6E,9Z,11R,11aS)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-11-yl] 4-nitrobenzoate (CID 178174338) is [(3aR,4S,6E,9Z,11R,11aS)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-11-yl] 4-nitrobenzoate.

What is the SMILES notation for [(3aR,4S,6E,9Z,11R,11aS)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-11-yl] 4-nitrobenzoate?

The canonical SMILES for [(3aR,4S,6E,9Z,11R,11aS)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-11-yl] 4-nitrobenzoate is C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)C/C(C)=C/C(=O)/C=C(/C)[C@H]2OC(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [(3aR,4S,6E,9Z,11R,11aS)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-11-yl] 4-nitrobenzoate?

The InChIKey is XNIMBZGRAVJJGS-KPZKAPFJSA-N. The full InChI is InChI=1S/C27H27NO9/c1-6-15(3)25(30)35-21-12-14(2)11-20(29)13-16(4)23(24-22(21)17(5)26(31)37-24)36-27(32)18-7-9-19(10-8-18)28(33)34/h6-11,13,21-24H,5,12H2,1-4H3/b14-11+,15-6+,16-13-/t21-,22+,23+,24-/m0/s1.

What are the key properties of [(3aR,4S,6E,9Z,11R,11aS)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-11-yl] 4-nitrobenzoate?

[(3aR,4S,6E,9Z,11R,11aS)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-11-yl] 4-nitrobenzoate has a molecular weight of 509.51 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4S,6E,9Z,11R,11aS)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-11-yl] 4-nitrobenzoate is sourced from PubChem (CID 178174338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).