(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

C31H31F6NO5 — CID 23862468

IUPAC(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
SMILESCC/C(=C\c1cccc(O)c1)CC[C@@H](O)C1=C(C)C[C@H]2C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C31H31F6NO5/c1-3-17(10-18-5-4-6-22(40)11-18)7-8-25(41)26-16(2)9-23-27(24(26)15-39)29(43)38(28(23)42)21-13-19(30(32,33)34)12-20(14-21)31(35,36)37/h4-6,10-14,23-25,27,39-41H,3,7-9,15H2,1-2H3/b17-10+/t23-,24+,25-,27-/m1/s1
InChIKeyHEDUOPGORLSEII-MAANFNMOSA-N
MW611.58 g/mol
LogP6.50
Rot. Bonds8

About (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

(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 (PubChem CID 23862468) has the molecular formula C31H31F6NO5 and a molecular weight of 611.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23862468
Molecular FormulaC31H31F6NO5
Molecular Weight611.58 g/mol
Exact Mass611.21
IUPAC Name(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
SMILESCC/C(=C\c1cccc(O)c1)CC[C@@H](O)C1=C(C)C[C@H]2C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C31H31F6NO5/c1-3-17(10-18-5-4-6-22(40)11-18)7-8-25(41)26-16(2)9-23-27(24(26)15-39)29(43)38(28(23)42)21-13-19(30(32,33)34)12-20(14-21)31(35,36)37/h4-6,10-14,23-25,27,39-41H,3,7-9,15H2,1-2H3/b17-10+/t23-,24+,25-,27-/m1/s1
InChIKeyHEDUOPGORLSEII-MAANFNMOSA-N
XLogP6.50
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.58
LogP ≤ 56.50
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-[(3-hydroxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23946232
(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]-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
(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)-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
methyl (3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(3-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
CID 23747040
(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23776460
(3aS,4R,7aR)-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(3-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23974250
(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-[(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-[(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC/C(=C\c1cccc(O)c1)CC[C@@H](O)C1=C(C)C[C@H]2C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@H]2[C@H]1CO.
What is the InChIKey of (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?
The InChIKey is HEDUOPGORLSEII-MAANFNMOSA-N. The full InChI is InChI=1S/C31H31F6NO5/c1-3-17(10-18-5-4-6-22(40)11-18)7-8-25(41)26-16(2)9-23-27(24(26)15-39)29(43)38(28(23)42)21-13-19(30(32,33)34)12-20(14-21)31(35,36)37/h4-6,10-14,23-25,27,39-41H,3,7-9,15H2,1-2H3/b17-10+/t23-,24+,25-,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 611.58 g/mol, XLogP of 6.50, 8 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-[(1R,4E)-1-hydroxy-4-[(3-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23862468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).