(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C28H31NO6 — CID 23974221

IUPAC(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC/C(=C\c1ccc(O)cc1)CC[C@@H](O)C1=C(CO)C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C28H31NO6/c1-17(13-18-8-10-21(32)11-9-18)7-12-24(33)25-19(15-30)14-22-26(23(25)16-31)28(35)29(27(22)34)20-5-3-2-4-6-20/h2-6,8-11,13,22-24,26,30-33H,7,12,14-16H2,1H3/b17-13+/t22-,23+,24-,26-/m1/s1
InChIKeyJDFVFVHBZILCKT-FUSBAVCMSA-N
MW477.56 g/mol
LogP3.04
Rot. Bonds8

About (3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23974221) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is (3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23974221
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC/C(=C\c1ccc(O)cc1)CC[C@@H](O)C1=C(CO)C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C28H31NO6/c1-17(13-18-8-10-21(32)11-9-18)7-12-24(33)25-19(15-30)14-22-26(23(25)16-31)28(35)29(27(22)34)20-5-3-2-4-6-20/h2-6,8-11,13,22-24,26,30-33H,7,12,14-16H2,1H3/b17-13+/t22-,23+,24-,26-/m1/s1
InChIKeyJDFVFVHBZILCKT-FUSBAVCMSA-N
XLogP3.04
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.04
H-Bond Donors ≤ 54
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

(3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23946204
(3aS,4R,7aR)-2-(4-anilinophenyl)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23918251
(3aS,4R,7aR)-5-[(E,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23918391
(3aS,4R,7aR)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23805450
[3-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
CID 23776480
(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
(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23890407
(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23834157
(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23805518
(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-phenylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23890352
[3-[(3aS,4R,7aR)-6-ethyl-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
CID 23890487
(3aS,4R,7aR)-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-6-methyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23918396

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23974221) is (3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C/C(=C\c1ccc(O)cc1)CC[C@@H](O)C1=C(CO)C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]1CO.
What is the InChIKey of (3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is JDFVFVHBZILCKT-FUSBAVCMSA-N. The full InChI is InChI=1S/C28H31NO6/c1-17(13-18-8-10-21(32)11-9-18)7-12-24(33)25-19(15-30)14-22-26(23(25)16-31)28(35)29(27(22)34)20-5-3-2-4-6-20/h2-6,8-11,13,22-24,26,30-33H,7,12,14-16H2,1H3/b17-13+/t22-,23+,24-,26-/m1/s1.
What are the key properties of (3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 477.56 g/mol, XLogP of 3.04, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23974221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).