(3R,5aR,8aS,8bR)-3-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C30H31FN2O6 — CID 23974712

IUPAC(3R,5aR,8aS,8bR)-3-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESC/C(=C\c1ccc(O)c(F)c1)CC[C@H]1OC[C@H]2C1=C(C(C)C)C[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12
InChIInChI=1S/C30H31FN2O6/c1-16(2)21-14-22-28(30(36)32(29(22)35)19-5-4-6-20(13-19)33(37)38)23-15-39-26(27(21)23)10-7-17(3)11-18-8-9-25(34)24(31)12-18/h4-6,8-9,11-13,16,22-23,26,28,34H,7,10,14-15H2,1-3H3/b17-11+/t22-,23+,26-,28-/m1/s1
InChIKeyGSEDRYJYYSFWGP-XIXHIDFDSA-N
MW534.58 g/mol
LogP5.80
Rot. Bonds7

About (3R,5aR,8aS,8bR)-3-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-3-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23974712) has the molecular formula C30H31FN2O6 and a molecular weight of 534.58 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-3-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

Compound Name(3R,5aR,8aS,8bR)-3-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID23974712
Molecular FormulaC30H31FN2O6
Molecular Weight534.58 g/mol
Exact Mass534.22
IUPAC Name(3R,5aR,8aS,8bR)-3-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESC/C(=C\c1ccc(O)c(F)c1)CC[C@H]1OC[C@H]2C1=C(C(C)C)C[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12
InChIInChI=1S/C30H31FN2O6/c1-16(2)21-14-22-28(30(36)32(29(22)35)19-5-4-6-20(13-19)33(37)38)23-15-39-26(27(21)23)10-7-17(3)11-18-8-9-25(34)24(31)12-18/h4-6,8-9,11-13,16,22-23,26,28,34H,7,10,14-15H2,1-3H3/b17-11+/t22-,23+,26-,28-/m1/s1
InChIKeyGSEDRYJYYSFWGP-XIXHIDFDSA-N
XLogP5.80
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3R,5aR,8aS,8bR)-3-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione with MolForge

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Related Compounds

(3R,5aR,8aS,8bR)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23890587
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-7-phenyl-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23974716
(3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135744977
(3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23946668
(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23747511
(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
(3R,5aR,8aS,8bR)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-7-(3-nitrophenyl)-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23862929
(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-8-(3-nitrophenyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23918005
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23918599
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-(3-hydroxyphenyl)-3-methylbut-3-enyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23917970
[3-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
CID 23834543
(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23805758

Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-3-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The IUPAC name of (3R,5aR,8aS,8bR)-3-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23974712) is (3R,5aR,8aS,8bR)-3-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.
What is the SMILES notation for (3R,5aR,8aS,8bR)-3-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The canonical SMILES for (3R,5aR,8aS,8bR)-3-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is C/C(=C\c1ccc(O)c(F)c1)CC[C@H]1OC[C@H]2C1=C(C(C)C)C[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12.
What is the InChIKey of (3R,5aR,8aS,8bR)-3-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is GSEDRYJYYSFWGP-XIXHIDFDSA-N. The full InChI is InChI=1S/C30H31FN2O6/c1-16(2)21-14-22-28(30(36)32(29(22)35)19-5-4-6-20(13-19)33(37)38)23-15-39-26(27(21)23)10-7-17(3)11-18-8-9-25(34)24(31)12-18/h4-6,8-9,11-13,16,22-23,26,28,34H,7,10,14-15H2,1-3H3/b17-11+/t22-,23+,26-,28-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-3-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-3-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 534.58 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,8aS,8bR)-3-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23974712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).