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

C25H33NO9 — CID 23834164

IUPACmethyl (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
SMILESCC/C(=C\c1ccc(CO)o1)CC[C@@H](O)C1=C(COC)C[C@H]2C(=O)N(C(=O)OC)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C25H33NO9/c1-4-14(9-16-6-7-17(11-27)35-16)5-8-20(29)21-15(13-33-2)10-18-22(19(21)12-28)24(31)26(23(18)30)25(32)34-3/h6-7,9,18-20,22,27-29H,4-5,8,10-13H2,1-3H3/b14-9+/t18-,19+,20-,22-/m1/s1
InChIKeyCFBYRHYPIRVYLF-BGZOUZSUSA-N
MW491.54 g/mol
LogP2.03
Rot. Bonds10

About 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

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 (PubChem CID 23834164) has the molecular formula C25H33NO9 and a molecular weight of 491.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID23834164
Molecular FormulaC25H33NO9
Molecular Weight491.54 g/mol
Exact Mass491.22
IUPAC Namemethyl (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
SMILESCC/C(=C\c1ccc(CO)o1)CC[C@@H](O)C1=C(COC)C[C@H]2C(=O)N(C(=O)OC)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C25H33NO9/c1-4-14(9-16-6-7-17(11-27)35-16)5-8-20(29)21-15(13-33-2)10-18-22(19(21)12-28)24(31)26(23(18)30)25(32)34-3/h6-7,9,18-20,22,27-29H,4-5,8,10-13H2,1-3H3/b14-9+/t18-,19+,20-,22-/m1/s1
InChIKeyCFBYRHYPIRVYLF-BGZOUZSUSA-N
XLogP2.03
TPSA146.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C(=C\c1ccc(CO)o1)CC[C@@H](O)C1=C(COC)C[C@H]2C(=O)N(C(=O)OC)C(=O)[C@H]2[C@H]1CO.
What is the InChIKey of 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?
The InChIKey is CFBYRHYPIRVYLF-BGZOUZSUSA-N. The full InChI is InChI=1S/C25H33NO9/c1-4-14(9-16-6-7-17(11-27)35-16)5-8-20(29)21-15(13-33-2)10-18-22(19(21)12-28)24(31)26(23(18)30)25(32)34-3/h6-7,9,18-20,22,27-29H,4-5,8,10-13H2,1-3H3/b14-9+/t18-,19+,20-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 491.54 g/mol, XLogP of 2.03, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23834164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).