(2S)-2-[(2S)-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]pentanedioic acid

C28H37NO8 — CID 71730299

About (2S)-2-[(2S)-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]pentanedioic acid

(2S)-2-[(2S)-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]pentanedioic acid (PubChem CID 71730299) has the molecular formula C28H37NO8 and a molecular weight of 515.60 g/mol. Its IUPAC name is (2S)-2-[(2S)-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]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S)-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]pentanedioic acid
• PubChem CID: 71730299
• Molecular Formula: C28H37NO8
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.25
• IUPAC Name: (2S)-2-[(2S)-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]pentanedioic acid
• SMILES: CC(C)=CCC/C(C)=C/CC[C@]1(C)Oc2c(c(O)cc3c2CN([C@@H](CCC(=O)O)C(=O)O)C3=O)CC1O
• InChI: InChI=1S/C28H37NO8/c1-16(2)7-5-8-17(3)9-6-12-28(4)23(31)14-19-22(30)13-18-20(25(19)37-28)15-29(26(18)34)21(27(35)36)10-11-24(32)33/h7,9,13,21,23,30-31H,5-6,8,10-12,14-15H2,1-4H3,(H,32,33)(H,35,36)/b17-9+/t21-,23?,28-/m0/s1
• InChIKey: VNVWHMGDHZPSCD-YUIZXEECSA-N
• XLogP: 4.19
• TPSA: 144.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-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]pentanedioic acid?

The IUPAC name of (2S)-2-[(2S)-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]pentanedioic acid (CID 71730299) is (2S)-2-[(2S)-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]pentanedioic acid.

What is the SMILES notation for (2S)-2-[(2S)-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]pentanedioic acid?

The canonical SMILES for (2S)-2-[(2S)-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]pentanedioic acid is CC(C)=CCC/C(C)=C/CC[C@]1(C)Oc2c(c(O)cc3c2CN([C@@H](CCC(=O)O)C(=O)O)C3=O)CC1O.

What is the InChIKey of (2S)-2-[(2S)-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]pentanedioic acid?

The InChIKey is VNVWHMGDHZPSCD-YUIZXEECSA-N. The full InChI is InChI=1S/C28H37NO8/c1-16(2)7-5-8-17(3)9-6-12-28(4)23(31)14-19-22(30)13-18-20(25(19)37-28)15-29(26(18)34)21(27(35)36)10-11-24(32)33/h7,9,13,21,23,30-31H,5-6,8,10-12,14-15H2,1-4H3,(H,32,33)(H,35,36)/b17-9+/t21-,23?,28-/m0/s1.

What are the key properties of (2S)-2-[(2S)-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]pentanedioic acid?

(2S)-2-[(2S)-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]pentanedioic acid has a molecular weight of 515.60 g/mol, XLogP of 4.19, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S)-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]pentanedioic acid is sourced from PubChem (CID 71730299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).