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

C24H30FNO6 — CID 23918423

IUPAC(3aS,4R,7aR)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOCC1=C([C@H](O)CC/C(C)=C/c2ccc(O)c(F)c2)[C@H](CO)[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C24H30FNO6/c1-13(8-14-5-7-19(28)18(25)9-14)4-6-20(29)21-15(12-32-3)10-16-22(17(21)11-27)24(31)26(2)23(16)30/h5,7-9,16-17,20,22,27-29H,4,6,10-12H2,1-3H3/b13-8+/t16-,17+,20-,22-/m1/s1
InChIKeyBTVCEDYNPOYEMI-TVJQQUSLSA-N
MW447.50 g/mol
LogP2.26
Rot. Bonds8

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

(3aS,4R,7aR)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23918423) has the molecular formula C24H30FNO6 and a molecular weight of 447.50 g/mol. Its IUPAC name is (3aS,4R,7aR)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23918423
Molecular FormulaC24H30FNO6
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name(3aS,4R,7aR)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOCC1=C([C@H](O)CC/C(C)=C/c2ccc(O)c(F)c2)[C@H](CO)[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C24H30FNO6/c1-13(8-14-5-7-19(28)18(25)9-14)4-6-20(29)21-15(12-32-3)10-16-22(17(21)11-27)24(31)26(2)23(16)30/h5,7-9,16-17,20,22,27-29H,4,6,10-12H2,1-3H3/b13-8+/t16-,17+,20-,22-/m1/s1
InChIKeyBTVCEDYNPOYEMI-TVJQQUSLSA-N
XLogP2.26
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.26
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'}

Analyze (3aS,4R,7aR)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-methyl-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23747182
(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
(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 135757640
(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)-2-(1-benzylpiperidin-4-yl)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23805448
(3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23890401
(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 135846820
(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23862686
(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
6-[(3aS,4R,7aR)-5-[(E,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
CID 23974383
6-[(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
CID 23834256
[3-[(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
CID 23918426

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23918423) is (3aS,4R,7aR)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COCC1=C([C@H](O)CC/C(C)=C/c2ccc(O)c(F)c2)[C@H](CO)[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,4R,7aR)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is BTVCEDYNPOYEMI-TVJQQUSLSA-N. The full InChI is InChI=1S/C24H30FNO6/c1-13(8-14-5-7-19(28)18(25)9-14)4-6-20(29)21-15(12-32-3)10-16-22(17(21)11-27)24(31)26(2)23(16)30/h5,7-9,16-17,20,22,27-29H,4,6,10-12H2,1-3H3/b13-8+/t16-,17+,20-,22-/m1/s1.
What are the key properties of (3aS,4R,7aR)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 447.50 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23918423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).