(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

C29H41NO5 — CID 23862547

IUPAC(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
SMILESCCC/C(=C\c1cc(C)c(O)c(C)c1)CC[C@@H](O)C1=C(C)C[C@H]2C(=O)N(CCC)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C29H41NO5/c1-6-8-20(15-21-12-18(4)27(33)19(5)13-21)9-10-24(32)25-17(3)14-22-26(23(25)16-31)29(35)30(11-7-2)28(22)34/h12-13,15,22-24,26,31-33H,6-11,14,16H2,1-5H3/b20-15+/t22-,23+,24-,26-/m1/s1
InChIKeyOFTSZMDQYNMAIF-MMGUBAGYSA-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)-6-methyl-2-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)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23862547) 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)-6-methyl-2-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)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23862547
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)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCC/C(=C\c1cc(C)c(O)c(C)c1)CC[C@@H](O)C1=C(C)C[C@H]2C(=O)N(CCC)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C29H41NO5/c1-6-8-20(15-21-12-18(4)27(33)19(5)13-21)9-10-24(32)25-17(3)14-22-26(23(25)16-31)29(35)30(11-7-2)28(22)34/h12-13,15,22-24,26,31-33H,6-11,14,16H2,1-5H3/b20-15+/t22-,23+,24-,26-/m1/s1
InChIKeyOFTSZMDQYNMAIF-MMGUBAGYSA-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-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23890335
(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)-2-methyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23918375
(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
(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
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)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23890256
6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
CID 23747250
(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-[(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-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 135779567
6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
CID 23974481

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)-6-methyl-2-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)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23862547) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC/C(=C\c1cc(C)c(O)c(C)c1)CC[C@@H](O)C1=C(C)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-hydroxy-3,5-dimethylphenyl)methylidene]heptyl]-4-(hydroxymethyl)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is OFTSZMDQYNMAIF-MMGUBAGYSA-N. The full InChI is InChI=1S/C29H41NO5/c1-6-8-20(15-21-12-18(4)27(33)19(5)13-21)9-10-24(32)25-17(3)14-22-26(23(25)16-31)29(35)30(11-7-2)28(22)34/h12-13,15,22-24,26,31-33H,6-11,14,16H2,1-5H3/b20-15+/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)-6-methyl-2-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)-6-methyl-2-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)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23862547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).