(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C32H41NO6 — CID 23834329

IUPAC(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCC/C(=C\c1ccc(O)c2ccccc12)CC[C@@H](O)C1=C(COC)C[C@H]2C(=O)N(CCC)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C32H41NO6/c1-4-8-20(16-21-12-14-27(35)24-10-7-6-9-23(21)24)11-13-28(36)29-22(19-39-3)17-25-30(26(29)18-34)32(38)33(15-5-2)31(25)37/h6-7,9-10,12,14,16,25-26,28,30,34-36H,4-5,8,11,13,15,17-19H2,1-3H3/b20-16+/t25-,26+,28-,30-/m1/s1
InChIKeyVMWJFMMZPVCAQH-GDPKMGMGSA-N
MW535.68 g/mol
LogP4.84
Rot. Bonds12

About (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23834329) has the molecular formula C32H41NO6 and a molecular weight of 535.68 g/mol. Its IUPAC name is (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23834329
Molecular FormulaC32H41NO6
Molecular Weight535.68 g/mol
Exact Mass535.29
IUPAC Name(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCC/C(=C\c1ccc(O)c2ccccc12)CC[C@@H](O)C1=C(COC)C[C@H]2C(=O)N(CCC)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C32H41NO6/c1-4-8-20(16-21-12-14-27(35)24-10-7-6-9-23(21)24)11-13-28(36)29-22(19-39-3)17-25-30(26(29)18-34)32(38)33(15-5-2)31(25)37/h6-7,9-10,12,14,16,25-26,28,30,34-36H,4-5,8,11,13,15,17-19H2,1-3H3/b20-16+/t25-,26+,28-,30-/m1/s1
InChIKeyVMWJFMMZPVCAQH-GDPKMGMGSA-N
XLogP4.84
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.68
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
CID 23805546
(3aS,4R,7aR)-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23747277
methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
CID 23918510
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
(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23946451
(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23805557
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
(3aS,4R,7aR)-5-[(1R,4E)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-2,6-dipropyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23974452
(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 135598491
(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23918307
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
(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23862686

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23834329) is (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCC/C(=C\c1ccc(O)c2ccccc12)CC[C@@H](O)C1=C(COC)C[C@H]2C(=O)N(CCC)C(=O)[C@H]2[C@H]1CO.
What is the InChIKey of (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is VMWJFMMZPVCAQH-GDPKMGMGSA-N. The full InChI is InChI=1S/C32H41NO6/c1-4-8-20(16-21-12-14-27(35)24-10-7-6-9-23(21)24)11-13-28(36)29-22(19-39-3)17-25-30(26(29)18-34)32(38)33(15-5-2)31(25)37/h6-7,9-10,12,14,16,25-26,28,30,34-36H,4-5,8,11,13,15,17-19H2,1-3H3/b20-16+/t25-,26+,28-,30-/m1/s1.
What are the key properties of (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 535.68 g/mol, XLogP of 4.84, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23834329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).