(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

C29H41NO5 — CID 23862539

IUPAC(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
SMILESCCCC1=C([C@H](O)CC/C(C)=C/c2cc(C)c(O)c(C)c2)[C@H](CO)[C@@H]2C(=O)N(CCC)C(=O)[C@@H]2C1
InChIInChI=1S/C29H41NO5/c1-6-8-21-15-22-26(29(35)30(11-7-2)28(22)34)23(16-31)25(21)24(32)10-9-17(3)12-20-13-18(4)27(33)19(5)14-20/h12-14,22-24,26,31-33H,6-11,15-16H2,1-5H3/b17-12+/t22-,23+,24-,26-/m1/s1
InChIKeyNORLFQDLAXJUCS-TWLVKPQVSA-N
MW483.65 g/mol
LogP4.67
Rot. Bonds10

About (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

(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 (PubChem CID 23862539) has the molecular formula C29H41NO5 and a molecular weight of 483.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23862539
Molecular FormulaC29H41NO5
Molecular Weight483.65 g/mol
Exact Mass483.30
IUPAC Name(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
SMILESCCCC1=C([C@H](O)CC/C(C)=C/c2cc(C)c(O)c(C)c2)[C@H](CO)[C@@H]2C(=O)N(CCC)C(=O)[C@@H]2C1
InChIInChI=1S/C29H41NO5/c1-6-8-21-15-22-26(29(35)30(11-7-2)28(22)34)23(16-31)25(21)24(32)10-9-17(3)12-20-13-18(4)27(33)19(5)14-20/h12-14,22-24,26,31-33H,6-11,15-16H2,1-5H3/b17-12+/t22-,23+,24-,26-/m1/s1
InChIKeyNORLFQDLAXJUCS-TWLVKPQVSA-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'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC1=C([C@H](O)CC/C(C)=C/c2cc(C)c(O)c(C)c2)[C@H](CO)[C@@H]2C(=O)N(CCC)C(=O)[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is NORLFQDLAXJUCS-TWLVKPQVSA-N. The full InChI is InChI=1S/C29H41NO5/c1-6-8-21-15-22-26(29(35)30(11-7-2)28(22)34)23(16-31)25(21)24(32)10-9-17(3)12-20-13-18(4)27(33)19(5)14-20/h12-14,22-24,26,31-33H,6-11,15-16H2,1-5H3/b17-12+/t22-,23+,24-,26-/m1/s1.
What are the key properties of (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?
(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 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-[(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 is sourced from PubChem (CID 23862539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).