methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-2-carboxylate

C36H39NO8 — CID 23805556

IUPACmethyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
SMILESCCC/C(=C\c1ccc(O)c2ccccc12)CC[C@@H](O)C1=C(COc2ccccc2)C[C@H]2C(=O)N(C(=O)OC)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C36H39NO8/c1-3-9-22(18-23-15-17-30(39)27-13-8-7-12-26(23)27)14-16-31(40)32-24(21-45-25-10-5-4-6-11-25)19-28-33(29(32)20-38)35(42)37(34(28)41)36(43)44-2/h4-8,10-13,15,17-18,28-29,31,33,38-40H,3,9,14,16,19-21H2,1-2H3/b22-18+/t28-,29+,31-,33-/m1/s1
InChIKeyAPADCWQSNOWBQP-GCSCWRQASA-N
MW613.71 g/mol
LogP5.63
Rot. Bonds11

About methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-2-carboxylate

methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-2-carboxylate (PubChem CID 23805556) has the molecular formula C36H39NO8 and a molecular weight of 613.71 g/mol. Its IUPAC name is methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
PubChem CID23805556
Molecular FormulaC36H39NO8
Molecular Weight613.71 g/mol
Exact Mass613.27
IUPAC Namemethyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
SMILESCCC/C(=C\c1ccc(O)c2ccccc12)CC[C@@H](O)C1=C(COc2ccccc2)C[C@H]2C(=O)N(C(=O)OC)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C36H39NO8/c1-3-9-22(18-23-15-17-30(39)27-13-8-7-12-26(23)27)14-16-31(40)32-24(21-45-25-10-5-4-6-11-25)19-28-33(29(32)20-38)35(42)37(34(28)41)36(43)44-2/h4-8,10-13,15,17-18,28-29,31,33,38-40H,3,9,14,16,19-21H2,1-2H3/b22-18+/t28-,29+,31-,33-/m1/s1
InChIKeyAPADCWQSNOWBQP-GCSCWRQASA-N
XLogP5.63
TPSA133.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.71
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-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-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-2-carboxylate?
The IUPAC name of methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-2-carboxylate (CID 23805556) is methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-2-carboxylate.
What is the SMILES notation for methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-2-carboxylate?
The canonical SMILES for methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-2-carboxylate is CCC/C(=C\c1ccc(O)c2ccccc12)CC[C@@H](O)C1=C(COc2ccccc2)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-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-2-carboxylate?
The InChIKey is APADCWQSNOWBQP-GCSCWRQASA-N. The full InChI is InChI=1S/C36H39NO8/c1-3-9-22(18-23-15-17-30(39)27-13-8-7-12-26(23)27)14-16-31(40)32-24(21-45-25-10-5-4-6-11-25)19-28-33(29(32)20-38)35(42)37(34(28)41)36(43)44-2/h4-8,10-13,15,17-18,28-29,31,33,38-40H,3,9,14,16,19-21H2,1-2H3/b22-18+/t28-,29+,31-,33-/m1/s1.
What are the key properties of methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-2-carboxylate?
methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-2-carboxylate has a molecular weight of 613.71 g/mol, XLogP of 5.63, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-2-carboxylate is sourced from PubChem (CID 23805556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).