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

C30H29F6NO5 — CID 23776240

IUPAC(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C([C@H](O)CC/C(C)=C/c2ccccc2O)[C@H](CO)[C@@H]2C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C30H29F6NO5/c1-15(9-17-5-3-4-6-23(17)39)7-8-24(40)25-16(2)10-21-26(22(25)14-38)28(42)37(27(21)41)20-12-18(29(31,32)33)11-19(13-20)30(34,35)36/h3-6,9,11-13,21-22,24,26,38-40H,7-8,10,14H2,1-2H3/b15-9+/t21-,22+,24-,26-/m1/s1
InChIKeyQHQHXCMKGZRICR-WROZRDHASA-N
MW597.55 g/mol
LogP6.11
Rot. Bonds7

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

(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23776240) has the molecular formula C30H29F6NO5 and a molecular weight of 597.55 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23776240
Molecular FormulaC30H29F6NO5
Molecular Weight597.55 g/mol
Exact Mass597.19
IUPAC Name(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C([C@H](O)CC/C(C)=C/c2ccccc2O)[C@H](CO)[C@@H]2C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C30H29F6NO5/c1-15(9-17-5-3-4-6-23(17)39)7-8-24(40)25-16(2)10-21-26(22(25)14-38)28(42)37(27(21)41)20-12-18(29(31,32)33)11-19(13-20)30(34,35)36/h3-6,9,11-13,21-22,24,26,38-40H,7-8,10,14H2,1-2H3/b15-9+/t21-,22+,24-,26-/m1/s1
InChIKeyQHQHXCMKGZRICR-WROZRDHASA-N
XLogP6.11
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.55
LogP ≤ 56.11
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)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23776252
(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23776246
(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)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(1R,4E)-1-hydroxy-4-[(3-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23862468
(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
(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
(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(1R,4E)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23747227
(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-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23918378
(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
(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)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 135754816
(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)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23776240) is (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=C([C@H](O)CC/C(C)=C/c2ccccc2O)[C@H](CO)[C@@H]2C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is QHQHXCMKGZRICR-WROZRDHASA-N. The full InChI is InChI=1S/C30H29F6NO5/c1-15(9-17-5-3-4-6-23(17)39)7-8-24(40)25-16(2)10-21-26(22(25)14-38)28(42)37(27(21)41)20-12-18(29(31,32)33)11-19(13-20)30(34,35)36/h3-6,9,11-13,21-22,24,26,38-40H,7-8,10,14H2,1-2H3/b15-9+/t21-,22+,24-,26-/m1/s1.
What are the key properties of (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 597.55 g/mol, XLogP of 6.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23776240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).