(2Z,4Z,6E)-N-[(3aS,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4,6-dimethyl-7-(3,3,6,6-tetramethylcyclohexen-1-yl)hepta-2,4,6-trien-1-imine oxide

C31H47NO6 — CID 98540159

About (2Z,4Z,6E)-N-[(3aS,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4,6-dimethyl-7-(3,3,6,6-tetramethylcyclohexen-1-yl)hepta-2,4,6-trien-1-imine oxide

(2Z,4Z,6E)-N-[(3aS,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4,6-dimethyl-7-(3,3,6,6-tetramethylcyclohexen-1-yl)hepta-2,4,6-trien-1-imine oxide (PubChem CID 98540159) has the molecular formula C31H47NO6 and a molecular weight of 529.72 g/mol. Its IUPAC name is (2Z,4Z,6E)-N-[(3aS,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4,6-dimethyl-7-(3,3,6,6-tetramethylcyclohexen-1-yl)hepta-2,4,6-trien-1-imine oxide.

Molecular Properties

• Compound Name: (2Z,4Z,6E)-N-[(3aS,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4,6-dimethyl-7-(3,3,6,6-tetramethylcyclohexen-1-yl)hepta-2,4,6-trien-1-imine oxide
• PubChem CID: 98540159
• Molecular Formula: C31H47NO6
• Molecular Weight: 529.72 g/mol
• Exact Mass: 529.34
• IUPAC Name: (2Z,4Z,6E)-N-[(3aS,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4,6-dimethyl-7-(3,3,6,6-tetramethylcyclohexen-1-yl)hepta-2,4,6-trien-1-imine oxide
• SMILES: CC(/C=C\C=[N+]([O-])[C@@H]1[C@H]([C@@H]2COC(C)(C)O2)O[C@H]2OC(C)(C)O[C@@H]21)=C/C(C)=C/C1=CC(C)(C)CCC1(C)C
• InChI: InChI=1S/C31H47NO6/c1-20(16-21(2)17-22-18-28(3,4)13-14-29(22,5)6)12-11-15-32(33)24-25(23-19-34-30(7,8)36-23)35-27-26(24)37-31(9,10)38-27/h11-12,15-18,23-27H,13-14,19H2,1-10H3/b12-11-,20-16-,21-17+,32-15?/t23-,24+,25-,26+,27-/m0/s1
• InChIKey: VAVNXBSSAKZLPK-FBYHDGLNSA-N
• XLogP: 6.19
• TPSA: 72.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.72
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z,6E)-N-[(3aS,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4,6-dimethyl-7-(3,3,6,6-tetramethylcyclohexen-1-yl)hepta-2,4,6-trien-1-imine oxide?

The IUPAC name of (2Z,4Z,6E)-N-[(3aS,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4,6-dimethyl-7-(3,3,6,6-tetramethylcyclohexen-1-yl)hepta-2,4,6-trien-1-imine oxide (CID 98540159) is (2Z,4Z,6E)-N-[(3aS,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4,6-dimethyl-7-(3,3,6,6-tetramethylcyclohexen-1-yl)hepta-2,4,6-trien-1-imine oxide.

What is the SMILES notation for (2Z,4Z,6E)-N-[(3aS,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4,6-dimethyl-7-(3,3,6,6-tetramethylcyclohexen-1-yl)hepta-2,4,6-trien-1-imine oxide?

The canonical SMILES for (2Z,4Z,6E)-N-[(3aS,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4,6-dimethyl-7-(3,3,6,6-tetramethylcyclohexen-1-yl)hepta-2,4,6-trien-1-imine oxide is CC(/C=C\C=[N+]([O-])[C@@H]1[C@H]([C@@H]2COC(C)(C)O2)O[C@H]2OC(C)(C)O[C@@H]21)=C/C(C)=C/C1=CC(C)(C)CCC1(C)C.

What is the InChIKey of (2Z,4Z,6E)-N-[(3aS,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4,6-dimethyl-7-(3,3,6,6-tetramethylcyclohexen-1-yl)hepta-2,4,6-trien-1-imine oxide?

The InChIKey is VAVNXBSSAKZLPK-FBYHDGLNSA-N. The full InChI is InChI=1S/C31H47NO6/c1-20(16-21(2)17-22-18-28(3,4)13-14-29(22,5)6)12-11-15-32(33)24-25(23-19-34-30(7,8)36-23)35-27-26(24)37-31(9,10)38-27/h11-12,15-18,23-27H,13-14,19H2,1-10H3/b12-11-,20-16-,21-17+,32-15?/t23-,24+,25-,26+,27-/m0/s1.

What are the key properties of (2Z,4Z,6E)-N-[(3aS,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4,6-dimethyl-7-(3,3,6,6-tetramethylcyclohexen-1-yl)hepta-2,4,6-trien-1-imine oxide?

(2Z,4Z,6E)-N-[(3aS,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4,6-dimethyl-7-(3,3,6,6-tetramethylcyclohexen-1-yl)hepta-2,4,6-trien-1-imine oxide has a molecular weight of 529.72 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4Z,6E)-N-[(3aS,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4,6-dimethyl-7-(3,3,6,6-tetramethylcyclohexen-1-yl)hepta-2,4,6-trien-1-imine oxide is sourced from PubChem (CID 98540159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).