(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C27H37NO6 — CID 23890341

IUPAC(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC/C(=C\c1cc(C)c(O)c(C)c1)CC[C@@H](O)C1=C(COC)C[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C27H37NO6/c1-6-17(11-18-9-15(2)25(31)16(3)10-18)7-8-22(30)23-19(14-34-5)12-20-24(21(23)13-29)27(33)28(4)26(20)32/h9-11,20-22,24,29-31H,6-8,12-14H2,1-5H3/b17-11+/t20-,21+,22-,24-/m1/s1
InChIKeyNEAPAIBQAPLVRL-HEAFQQDWSA-N
MW471.59 g/mol
LogP3.13
Rot. Bonds9

About (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23890341) has the molecular formula C27H37NO6 and a molecular weight of 471.59 g/mol. Its IUPAC name is (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23890341
Molecular FormulaC27H37NO6
Molecular Weight471.59 g/mol
Exact Mass471.26
IUPAC Name(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC/C(=C\c1cc(C)c(O)c(C)c1)CC[C@@H](O)C1=C(COC)C[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C27H37NO6/c1-6-17(11-18-9-15(2)25(31)16(3)10-18)7-8-22(30)23-19(14-34-5)12-20-24(21(23)13-29)27(33)28(4)26(20)32/h9-11,20-22,24,29-31H,6-8,12-14H2,1-5H3/b17-11+/t20-,21+,22-,24-/m1/s1
InChIKeyNEAPAIBQAPLVRL-HEAFQQDWSA-N
XLogP3.13
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 53.13
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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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23890341) is (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC/C(=C\c1cc(C)c(O)c(C)c1)CC[C@@H](O)C1=C(COC)C[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]1CO.
What is the InChIKey of (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is NEAPAIBQAPLVRL-HEAFQQDWSA-N. The full InChI is InChI=1S/C27H37NO6/c1-6-17(11-18-9-15(2)25(31)16(3)10-18)7-8-22(30)23-19(14-34-5)12-20-24(21(23)13-29)27(33)28(4)26(20)32/h9-11,20-22,24,29-31H,6-8,12-14H2,1-5H3/b17-11+/t20-,21+,22-,24-/m1/s1.
What are the key properties of (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 471.59 g/mol, XLogP of 3.13, 9 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-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23890341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).