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

C31H37NO7 — CID 23776483

IUPACmethyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
SMILESCCCC1=C([C@H](O)CC/C(=C/c2ccc(O)c3ccccc23)CC)[C@H](CO)[C@@H]2C(=O)N(C(=O)OC)C(=O)[C@@H]2C1
InChIInChI=1S/C31H37NO7/c1-4-8-20-16-23-28(30(37)32(29(23)36)31(38)39-3)24(17-33)27(20)26(35)13-11-18(5-2)15-19-12-14-25(34)22-10-7-6-9-21(19)22/h6-7,9-10,12,14-15,23-24,26,28,33-35H,4-5,8,11,13,16-17H2,1-3H3/b18-15+/t23-,24+,26-,28-/m1/s1
InChIKeyUPDOTURRFXLNHX-YQBJHHCISA-N
MW535.64 g/mol
LogP4.96
Rot. Bonds9

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

methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate (PubChem CID 23776483) has the molecular formula C31H37NO7 and a molecular weight of 535.64 g/mol. Its IUPAC name is methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-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]hexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
PubChem CID23776483
Molecular FormulaC31H37NO7
Molecular Weight535.64 g/mol
Exact Mass535.26
IUPAC Namemethyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
SMILESCCCC1=C([C@H](O)CC/C(=C/c2ccc(O)c3ccccc23)CC)[C@H](CO)[C@@H]2C(=O)N(C(=O)OC)C(=O)[C@@H]2C1
InChIInChI=1S/C31H37NO7/c1-4-8-20-16-23-28(30(37)32(29(23)36)31(38)39-3)24(17-33)27(20)26(35)13-11-18(5-2)15-19-12-14-25(34)22-10-7-6-9-21(19)22/h6-7,9-10,12,14-15,23-24,26,28,33-35H,4-5,8,11,13,16-17H2,1-3H3/b18-15+/t23-,24+,26-,28-/m1/s1
InChIKeyUPDOTURRFXLNHX-YQBJHHCISA-N
XLogP4.96
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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]hexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-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]hexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-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]hexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate (CID 23776483) is methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-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]hexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-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]hexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate is CCCC1=C([C@H](O)CC/C(=C/c2ccc(O)c3ccccc23)CC)[C@H](CO)[C@@H]2C(=O)N(C(=O)OC)C(=O)[C@@H]2C1.
What is the InChIKey of methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate?
The InChIKey is UPDOTURRFXLNHX-YQBJHHCISA-N. The full InChI is InChI=1S/C31H37NO7/c1-4-8-20-16-23-28(30(37)32(29(23)36)31(38)39-3)24(17-33)27(20)26(35)13-11-18(5-2)15-19-12-14-25(34)22-10-7-6-9-21(19)22/h6-7,9-10,12,14-15,23-24,26,28,33-35H,4-5,8,11,13,16-17H2,1-3H3/b18-15+/t23-,24+,26-,28-/m1/s1.
What are the key properties of methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate?
methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate has a molecular weight of 535.64 g/mol, XLogP of 4.96, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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]hexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate is sourced from PubChem (CID 23776483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).