4-[(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]benzoic acid

C30H35NO6 — CID 50898406

IUPAC4-[(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]benzoic acid
SMILESCC(C)=CCC/C(C)=C/CC[C@]1(C)Oc2c(c(O)cc3c2CN(c2ccc(C(=O)O)cc2)C3=O)C[C@@H]1O
InChIInChI=1S/C30H35NO6/c1-18(2)7-5-8-19(3)9-6-14-30(4)26(33)16-23-25(32)15-22-24(27(23)37-30)17-31(28(22)34)21-12-10-20(11-13-21)29(35)36/h7,9-13,15,26,32-33H,5-6,8,14,16-17H2,1-4H3,(H,35,36)/b19-9+/t26-,30-/m0/s1
InChIKeyYYTFSOJROGXCJO-CSDPAROFSA-N
MW505.61 g/mol
LogP5.78
Rot. Bonds8

About 4-[(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]benzoic acid

4-[(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]benzoic acid (PubChem CID 50898406) has the molecular formula C30H35NO6 and a molecular weight of 505.61 g/mol. Its IUPAC name is 4-[(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]benzoic acid.

Molecular Properties

Compound Name4-[(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]benzoic acid
PubChem CID50898406
Molecular FormulaC30H35NO6
Molecular Weight505.61 g/mol
Exact Mass505.25
IUPAC Name4-[(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]benzoic acid
SMILESCC(C)=CCC/C(C)=C/CC[C@]1(C)Oc2c(c(O)cc3c2CN(c2ccc(C(=O)O)cc2)C3=O)C[C@@H]1O
InChIInChI=1S/C30H35NO6/c1-18(2)7-5-8-19(3)9-6-14-30(4)26(33)16-23-25(32)15-22-24(27(23)37-30)17-31(28(22)34)21-12-10-20(11-13-21)29(35)36/h7,9-13,15,26,32-33H,5-6,8,14,16-17H2,1-4H3,(H,35,36)/b19-9+/t26-,30-/m0/s1
InChIKeyYYTFSOJROGXCJO-CSDPAROFSA-N
XLogP5.78
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(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]benzoic acid?
The IUPAC name of 4-[(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]benzoic acid (CID 50898406) is 4-[(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]benzoic acid.
What is the SMILES notation for 4-[(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]benzoic acid?
The canonical SMILES for 4-[(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]benzoic acid is CC(C)=CCC/C(C)=C/CC[C@]1(C)Oc2c(c(O)cc3c2CN(c2ccc(C(=O)O)cc2)C3=O)C[C@@H]1O.
What is the InChIKey of 4-[(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]benzoic acid?
The InChIKey is YYTFSOJROGXCJO-CSDPAROFSA-N. The full InChI is InChI=1S/C30H35NO6/c1-18(2)7-5-8-19(3)9-6-14-30(4)26(33)16-23-25(32)15-22-24(27(23)37-30)17-31(28(22)34)21-12-10-20(11-13-21)29(35)36/h7,9-13,15,26,32-33H,5-6,8,14,16-17H2,1-4H3,(H,35,36)/b19-9+/t26-,30-/m0/s1.
What are the key properties of 4-[(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]benzoic acid?
4-[(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]benzoic acid has a molecular weight of 505.61 g/mol, XLogP of 5.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(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]benzoic acid is sourced from PubChem (CID 50898406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).