(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

C31H33IN2O7 — CID 23862929

IUPAC(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
SMILESCCCC1=C2[C@@H](CC/C(C)=C/c3cc(I)c(O)c(OC)c3)OC[C@@H]2[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2C1
InChIInChI=1S/C31H33IN2O7/c1-4-6-19-14-22-28(31(37)33(30(22)36)20-7-5-8-21(15-20)34(38)39)23-16-41-25(27(19)23)10-9-17(2)11-18-12-24(32)29(35)26(13-18)40-3/h5,7-8,11-13,15,22-23,25,28,35H,4,6,9-10,14,16H2,1-3H3/b17-11+/t22-,23+,25-,28-/m1/s1
InChIKeySLAHYZAQVFJKRW-DOYWHWQJSA-N
MW672.52 g/mol
LogP6.42
Rot. Bonds9

About (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

(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 (PubChem CID 23862929) has the molecular formula C31H33IN2O7 and a molecular weight of 672.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23862929
Molecular FormulaC31H33IN2O7
Molecular Weight672.52 g/mol
Exact Mass672.13
IUPAC Name(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
SMILESCCCC1=C2[C@@H](CC/C(C)=C/c3cc(I)c(O)c(OC)c3)OC[C@@H]2[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2C1
InChIInChI=1S/C31H33IN2O7/c1-4-6-19-14-22-28(31(37)33(30(22)36)20-7-5-8-21(15-20)34(38)39)23-16-41-25(27(19)23)10-9-17(2)11-18-12-24(32)29(35)26(13-18)40-3/h5,7-8,11-13,15,22-23,25,28,35H,4,6,9-10,14,16H2,1-3H3/b17-11+/t22-,23+,25-,28-/m1/s1
InChIKeySLAHYZAQVFJKRW-DOYWHWQJSA-N
XLogP6.42
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.52
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-(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 with MolForge

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Related Compounds

(3R,5aR,8aS,8bR)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-7-phenyl-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23918775
(3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-7-(3-nitrophenyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23918796
[3-[(3R,5aR,8aS,8bR)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-(hydroxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
CID 23862932
(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23805518
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-phenylbut-3-enyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23834038
(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23805815
[3-[(3R,5aR,8aS,8bR)-3-[(E)-4-(3-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
CID 23862740
(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
(3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135811165
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-(3-nitrophenyl)-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135787249
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23862814
(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23946737

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC1=C2[C@@H](CC/C(C)=C/c3cc(I)c(O)c(OC)c3)OC[C@@H]2[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is SLAHYZAQVFJKRW-DOYWHWQJSA-N. The full InChI is InChI=1S/C31H33IN2O7/c1-4-6-19-14-22-28(31(37)33(30(22)36)20-7-5-8-21(15-20)34(38)39)23-16-41-25(27(19)23)10-9-17(2)11-18-12-24(32)29(35)26(13-18)40-3/h5,7-8,11-13,15,22-23,25,28,35H,4,6,9-10,14,16H2,1-3H3/b17-11+/t22-,23+,25-,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 672.52 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23862929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).