6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid

C30H43NO8 — CID 23974319

IUPAC6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
SMILESCCCC1=C([C@H](O)CC/C(=C/c2ccc(CO)o2)CC)[C@H](CO)[C@@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]2C1
InChIInChI=1S/C30H43NO8/c1-3-8-20-16-23-28(30(38)31(29(23)37)14-7-5-6-9-26(35)36)24(18-33)27(20)25(34)13-10-19(4-2)15-21-11-12-22(17-32)39-21/h11-12,15,23-25,28,32-34H,3-10,13-14,16-18H2,1-2H3,(H,35,36)/b19-15+/t23-,24+,25-,28-/m1/s1
InChIKeyLTEIKUYDIASAJV-ZQXHXBEBSA-N
MW545.67 g/mol
LogP4.06
Rot. Bonds16

About 6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid

6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid (PubChem CID 23974319) has the molecular formula C30H43NO8 and a molecular weight of 545.67 g/mol. Its IUPAC name is 6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
PubChem CID23974319
Molecular FormulaC30H43NO8
Molecular Weight545.67 g/mol
Exact Mass545.30
IUPAC Name6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
SMILESCCCC1=C([C@H](O)CC/C(=C/c2ccc(CO)o2)CC)[C@H](CO)[C@@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]2C1
InChIInChI=1S/C30H43NO8/c1-3-8-20-16-23-28(30(38)31(29(23)37)14-7-5-6-9-26(35)36)24(18-33)27(20)25(34)13-10-19(4-2)15-21-11-12-22(17-32)39-21/h11-12,15,23-25,28,32-34H,3-10,13-14,16-18H2,1-2H3,(H,35,36)/b19-15+/t23-,24+,25-,28-/m1/s1
InChIKeyLTEIKUYDIASAJV-ZQXHXBEBSA-N
XLogP4.06
TPSA148.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.67
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid with MolForge

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Related Compounds

6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
CID 23890320
6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
CID 23890293
6-[(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
CID 23946291
6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
CID 23834320
6-[(3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
CID 23918367
methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-6-(methoxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
CID 23834164
6-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
CID 23747416
6-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-6,8-dioxo-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
CID 23974638
(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23946293
6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
CID 23833864
6-[(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
CID 23834256
6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
CID 23747250

Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?
The IUPAC name of 6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid (CID 23974319) is 6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid.
What is the SMILES notation for 6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?
The canonical SMILES for 6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid is CCCC1=C([C@H](O)CC/C(=C/c2ccc(CO)o2)CC)[C@H](CO)[C@@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]2C1.
What is the InChIKey of 6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?
The InChIKey is LTEIKUYDIASAJV-ZQXHXBEBSA-N. The full InChI is InChI=1S/C30H43NO8/c1-3-8-20-16-23-28(30(38)31(29(23)37)14-7-5-6-9-26(35)36)24(18-33)27(20)25(34)13-10-19(4-2)15-21-11-12-22(17-32)39-21/h11-12,15,23-25,28,32-34H,3-10,13-14,16-18H2,1-2H3,(H,35,36)/b19-15+/t23-,24+,25-,28-/m1/s1.
What are the key properties of 6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?
6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid has a molecular weight of 545.67 g/mol, XLogP of 4.06, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid is sourced from PubChem (CID 23974319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).