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

C29H41NO5 — CID 23918375

IUPAC(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-methyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCC1=C([C@H](O)CC/C(=C/c2cc(C)c(O)c(C)c2)CCC)[C@H](CO)[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C29H41NO5/c1-6-8-19(14-20-12-17(3)27(33)18(4)13-20)10-11-24(32)25-21(9-7-2)15-22-26(23(25)16-31)29(35)30(5)28(22)34/h12-14,22-24,26,31-33H,6-11,15-16H2,1-5H3/b19-14+/t22-,23+,24-,26-/m1/s1
InChIKeyGYFNYCHSZZRIAO-VBFKTFBQSA-N
MW483.65 g/mol
LogP4.67
Rot. Bonds10

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

(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-methyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23918375) has the molecular formula C29H41NO5 and a molecular weight of 483.65 g/mol. Its IUPAC name is (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-methyl-6-propyl-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]heptyl]-4-(hydroxymethyl)-2-methyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23918375
Molecular FormulaC29H41NO5
Molecular Weight483.65 g/mol
Exact Mass483.30
IUPAC Name(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-methyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCC1=C([C@H](O)CC/C(=C/c2cc(C)c(O)c(C)c2)CCC)[C@H](CO)[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C29H41NO5/c1-6-8-19(14-20-12-17(3)27(33)18(4)13-20)10-11-24(32)25-21(9-7-2)15-22-26(23(25)16-31)29(35)30(5)28(22)34/h12-14,22-24,26,31-33H,6-11,15-16H2,1-5H3/b19-14+/t22-,23+,24-,26-/m1/s1
InChIKeyGYFNYCHSZZRIAO-VBFKTFBQSA-N
XLogP4.67
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.65
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-2,6-dipropyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23862539
(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]heptyl]-4-(hydroxymethyl)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23862547
(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23890335
(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23805385
methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
CID 23747258
(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23747119
6-[(3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
CID 23918367
(3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23834195
(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-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]heptyl]-4-(hydroxymethyl)-6-methyl-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23776320
(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(1R,4E)-1-hydroxy-4-[(3-hydroxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23946232

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-methyl-6-propyl-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]heptyl]-4-(hydroxymethyl)-2-methyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23918375) is (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-methyl-6-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-hydroxy-3,5-dimethylphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-methyl-6-propyl-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]heptyl]-4-(hydroxymethyl)-2-methyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCCC1=C([C@H](O)CC/C(=C/c2cc(C)c(O)c(C)c2)CCC)[C@H](CO)[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-methyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is GYFNYCHSZZRIAO-VBFKTFBQSA-N. The full InChI is InChI=1S/C29H41NO5/c1-6-8-19(14-20-12-17(3)27(33)18(4)13-20)10-11-24(32)25-21(9-7-2)15-22-26(23(25)16-31)29(35)30(5)28(22)34/h12-14,22-24,26,31-33H,6-11,15-16H2,1-5H3/b19-14+/t22-,23+,24-,26-/m1/s1.
What are the key properties of (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-methyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-methyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 483.65 g/mol, XLogP of 4.67, 10 rotatable bonds, 3 hydrogen bond donors, and 5 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]heptyl]-4-(hydroxymethyl)-2-methyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23918375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).