(3aS,5R,5aS,7S,8aS,8bR)-2-[3,5-bis(trifluoromethyl)phenyl]-5a-hydroxy-7-(4-hydroxyphenyl)-5-(methoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione

C26H23F6NO6 — CID 23863129

IUPAC(3aS,5R,5aS,7S,8aS,8bR)-2-[3,5-bis(trifluoromethyl)phenyl]-5a-hydroxy-7-(4-hydroxyphenyl)-5-(methoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
SMILESCOC[C@H]1C[C@@H]2C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3ccc(O)cc3)O[C@]12O
InChIInChI=1S/C26H23F6NO6/c1-38-11-15-9-18-21(19-10-20(39-24(15,19)37)12-2-4-17(34)5-3-12)23(36)33(22(18)35)16-7-13(25(27,28)29)6-14(8-16)26(30,31)32/h2-8,15,18-21,34,37H,9-11H2,1H3/t15-,18+,19+,20+,21+,24-/m1/s1
InChIKeyMTJVFIPBHOGQTN-NYSOPJTISA-N
MW559.46 g/mol
LogP4.67
Rot. Bonds4

About (3aS,5R,5aS,7S,8aS,8bR)-2-[3,5-bis(trifluoromethyl)phenyl]-5a-hydroxy-7-(4-hydroxyphenyl)-5-(methoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione

(3aS,5R,5aS,7S,8aS,8bR)-2-[3,5-bis(trifluoromethyl)phenyl]-5a-hydroxy-7-(4-hydroxyphenyl)-5-(methoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione (PubChem CID 23863129) has the molecular formula C26H23F6NO6 and a molecular weight of 559.46 g/mol. Its IUPAC name is (3aS,5R,5aS,7S,8aS,8bR)-2-[3,5-bis(trifluoromethyl)phenyl]-5a-hydroxy-7-(4-hydroxyphenyl)-5-(methoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,5R,5aS,7S,8aS,8bR)-2-[3,5-bis(trifluoromethyl)phenyl]-5a-hydroxy-7-(4-hydroxyphenyl)-5-(methoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
PubChem CID23863129
Molecular FormulaC26H23F6NO6
Molecular Weight559.46 g/mol
Exact Mass559.14
IUPAC Name(3aS,5R,5aS,7S,8aS,8bR)-2-[3,5-bis(trifluoromethyl)phenyl]-5a-hydroxy-7-(4-hydroxyphenyl)-5-(methoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
SMILESCOC[C@H]1C[C@@H]2C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3ccc(O)cc3)O[C@]12O
InChIInChI=1S/C26H23F6NO6/c1-38-11-15-9-18-21(19-10-20(39-24(15,19)37)12-2-4-17(34)5-3-12)23(36)33(22(18)35)16-7-13(25(27,28)29)6-14(8-16)26(30,31)32/h2-8,15,18-21,34,37H,9-11H2,1H3/t15-,18+,19+,20+,21+,24-/m1/s1
InChIKeyMTJVFIPBHOGQTN-NYSOPJTISA-N
XLogP4.67
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.46
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,5R,5aS,7S,8aS,8bR)-2-[3,5-bis(trifluoromethyl)phenyl]-5a-hydroxy-7-(4-hydroxyphenyl)-5-(methoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione with MolForge

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Related Compounds

[3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-5-(methoxymethyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid
CID 23776990
[3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid
CID 23975025
[3-[(3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid
CID 23975016
[3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid
CID 23946967
methyl (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate
CID 23834816
methyl (3aS,5S,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate
CID 23863163
methyl (3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate
CID 23806040
[3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid
CID 23919026
(3aS,5S,5aR,7S,8aS,8bR)-7-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-2-phenyl-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
CID 23747824
(3aS,6S,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644656
(3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-5-(hydroxymethyl)-7-(4-hydroxynaphthalen-1-yl)-2-phenyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
CID 23776999
[3-[(3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid
CID 23890996

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,5aS,7S,8aS,8bR)-2-[3,5-bis(trifluoromethyl)phenyl]-5a-hydroxy-7-(4-hydroxyphenyl)-5-(methoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
The IUPAC name of (3aS,5R,5aS,7S,8aS,8bR)-2-[3,5-bis(trifluoromethyl)phenyl]-5a-hydroxy-7-(4-hydroxyphenyl)-5-(methoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione (CID 23863129) is (3aS,5R,5aS,7S,8aS,8bR)-2-[3,5-bis(trifluoromethyl)phenyl]-5a-hydroxy-7-(4-hydroxyphenyl)-5-(methoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione.
What is the SMILES notation for (3aS,5R,5aS,7S,8aS,8bR)-2-[3,5-bis(trifluoromethyl)phenyl]-5a-hydroxy-7-(4-hydroxyphenyl)-5-(methoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
The canonical SMILES for (3aS,5R,5aS,7S,8aS,8bR)-2-[3,5-bis(trifluoromethyl)phenyl]-5a-hydroxy-7-(4-hydroxyphenyl)-5-(methoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione is COC[C@H]1C[C@@H]2C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3ccc(O)cc3)O[C@]12O.
What is the InChIKey of (3aS,5R,5aS,7S,8aS,8bR)-2-[3,5-bis(trifluoromethyl)phenyl]-5a-hydroxy-7-(4-hydroxyphenyl)-5-(methoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
The InChIKey is MTJVFIPBHOGQTN-NYSOPJTISA-N. The full InChI is InChI=1S/C26H23F6NO6/c1-38-11-15-9-18-21(19-10-20(39-24(15,19)37)12-2-4-17(34)5-3-12)23(36)33(22(18)35)16-7-13(25(27,28)29)6-14(8-16)26(30,31)32/h2-8,15,18-21,34,37H,9-11H2,1H3/t15-,18+,19+,20+,21+,24-/m1/s1.
What are the key properties of (3aS,5R,5aS,7S,8aS,8bR)-2-[3,5-bis(trifluoromethyl)phenyl]-5a-hydroxy-7-(4-hydroxyphenyl)-5-(methoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
(3aS,5R,5aS,7S,8aS,8bR)-2-[3,5-bis(trifluoromethyl)phenyl]-5a-hydroxy-7-(4-hydroxyphenyl)-5-(methoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione has a molecular weight of 559.46 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,5aS,7S,8aS,8bR)-2-[3,5-bis(trifluoromethyl)phenyl]-5a-hydroxy-7-(4-hydroxyphenyl)-5-(methoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione is sourced from PubChem (CID 23863129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).