(2R)-3-[[(2R)-2-carboxy-2-[(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]ethyl]disulfanyl]-2-methylpropanoic acid

C30H41NO8S2 — CID 88529182

About (2R)-3-[[(2R)-2-carboxy-2-[(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]ethyl]disulfanyl]-2-methylpropanoic acid

(2R)-3-[[(2R)-2-carboxy-2-[(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]ethyl]disulfanyl]-2-methylpropanoic acid (PubChem CID 88529182) has the molecular formula C30H41NO8S2 and a molecular weight of 607.79 g/mol. Its IUPAC name is (2R)-3-[[(2R)-2-carboxy-2-[(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]ethyl]disulfanyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[[(2R)-2-carboxy-2-[(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]ethyl]disulfanyl]-2-methylpropanoic acid
• PubChem CID: 88529182
• Molecular Formula: C30H41NO8S2
• Molecular Weight: 607.79 g/mol
• Exact Mass: 607.23
• IUPAC Name: (2R)-3-[[(2R)-2-carboxy-2-[(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]ethyl]disulfanyl]-2-methylpropanoic acid
• SMILES: CC(C)=CCC/C(C)=C/CC[C@]1(C)Oc2c(c(O)cc3c2CN([C@@H](CSSC[C@H](C)C(=O)O)C(=O)O)C3=O)C[C@@H]1O
• InChI: InChI=1S/C30H41NO8S2/c1-17(2)8-6-9-18(3)10-7-11-30(5)25(33)13-21-24(32)12-20-22(26(21)39-30)14-31(27(20)34)23(29(37)38)16-41-40-15-19(4)28(35)36/h8,10,12,19,23,25,32-33H,6-7,9,11,13-16H2,1-5H3,(H,35,36)(H,37,38)/b18-10+/t19-,23-,25-,30-/m0/s1
• InChIKey: ZNLUQOSDJBNNDI-IVIOMDOKSA-N
• XLogP: 5.43
• TPSA: 144.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.79
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(2R)-2-carboxy-2-[(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]ethyl]disulfanyl]-2-methylpropanoic acid?

The IUPAC name of (2R)-3-[[(2R)-2-carboxy-2-[(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]ethyl]disulfanyl]-2-methylpropanoic acid (CID 88529182) is (2R)-3-[[(2R)-2-carboxy-2-[(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]ethyl]disulfanyl]-2-methylpropanoic acid.

What is the SMILES notation for (2R)-3-[[(2R)-2-carboxy-2-[(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]ethyl]disulfanyl]-2-methylpropanoic acid?

The canonical SMILES for (2R)-3-[[(2R)-2-carboxy-2-[(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]ethyl]disulfanyl]-2-methylpropanoic acid is CC(C)=CCC/C(C)=C/CC[C@]1(C)Oc2c(c(O)cc3c2CN([C@@H](CSSC[C@H](C)C(=O)O)C(=O)O)C3=O)C[C@@H]1O.

What is the InChIKey of (2R)-3-[[(2R)-2-carboxy-2-[(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]ethyl]disulfanyl]-2-methylpropanoic acid?

The InChIKey is ZNLUQOSDJBNNDI-IVIOMDOKSA-N. The full InChI is InChI=1S/C30H41NO8S2/c1-17(2)8-6-9-18(3)10-7-11-30(5)25(33)13-21-24(32)12-20-22(26(21)39-30)14-31(27(20)34)23(29(37)38)16-41-40-15-19(4)28(35)36/h8,10,12,19,23,25,32-33H,6-7,9,11,13-16H2,1-5H3,(H,35,36)(H,37,38)/b18-10+/t19-,23-,25-,30-/m0/s1.

What are the key properties of (2R)-3-[[(2R)-2-carboxy-2-[(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]ethyl]disulfanyl]-2-methylpropanoic acid?

(2R)-3-[[(2R)-2-carboxy-2-[(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]ethyl]disulfanyl]-2-methylpropanoic acid has a molecular weight of 607.79 g/mol, XLogP of 5.43, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[(2R)-2-carboxy-2-[(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]ethyl]disulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 88529182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).