(2R)-6-[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-methylhexanoic acid

C30H43NO6 — CID 67949161

About (2R)-6-[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-methylhexanoic acid

(2R)-6-[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-methylhexanoic acid (PubChem CID 67949161) has the molecular formula C30H43NO6 and a molecular weight of 513.68 g/mol. Its IUPAC name is (2R)-6-[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-methylhexanoic acid.

Molecular Properties

• Compound Name: (2R)-6-[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-methylhexanoic acid
• PubChem CID: 67949161
• Molecular Formula: C30H43NO6
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.31
• IUPAC Name: (2R)-6-[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-methylhexanoic acid
• SMILES: CC(C)=CCC/C(C)=C/CC[C@]1(C)Oc2c(c(O)cc3c2CN(CCCC[C@@H](C)C(=O)O)C3=O)C[C@@H]1O
• InChI: InChI=1S/C30H43NO6/c1-19(2)10-8-11-20(3)12-9-14-30(5)26(33)17-23-25(32)16-22-24(27(23)37-30)18-31(28(22)34)15-7-6-13-21(4)29(35)36/h10,12,16,21,26,32-33H,6-9,11,13-15,17-18H2,1-5H3,(H,35,36)/b20-12+/t21-,26+,30+/m1/s1
• InChIKey: TUHHJEAYCKAQLG-OWNKJTOCSA-N
• XLogP: 5.77
• TPSA: 107.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-methylhexanoic acid?

The IUPAC name of (2R)-6-[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-methylhexanoic acid (CID 67949161) is (2R)-6-[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-methylhexanoic acid.

What is the SMILES notation for (2R)-6-[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-methylhexanoic acid?

The canonical SMILES for (2R)-6-[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-methylhexanoic acid is CC(C)=CCC/C(C)=C/CC[C@]1(C)Oc2c(c(O)cc3c2CN(CCCC[C@@H](C)C(=O)O)C3=O)C[C@@H]1O.

What is the InChIKey of (2R)-6-[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-methylhexanoic acid?

The InChIKey is TUHHJEAYCKAQLG-OWNKJTOCSA-N. The full InChI is InChI=1S/C30H43NO6/c1-19(2)10-8-11-20(3)12-9-14-30(5)26(33)17-23-25(32)16-22-24(27(23)37-30)18-31(28(22)34)15-7-6-13-21(4)29(35)36/h10,12,16,21,26,32-33H,6-9,11,13-15,17-18H2,1-5H3,(H,35,36)/b20-12+/t21-,26+,30+/m1/s1.

What are the key properties of (2R)-6-[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-methylhexanoic acid?

(2R)-6-[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-methylhexanoic acid has a molecular weight of 513.68 g/mol, XLogP of 5.77, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-methylhexanoic acid is sourced from PubChem (CID 67949161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).