methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate

C31H33NO6 — CID 23834367

IUPACmethyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
SMILESCCCC1=C2[C@@H](CC/C(=C/c3ccc(O)cc3)c3ccccc3)OC[C@@H]2[C@@H]2C(=O)N(C(=O)OC)C(=O)[C@@H]2C1
InChIInChI=1S/C31H33NO6/c1-3-7-22-17-24-28(30(35)32(29(24)34)31(36)37-2)25-18-38-26(27(22)25)15-12-21(20-8-5-4-6-9-20)16-19-10-13-23(33)14-11-19/h4-6,8-11,13-14,16,24-26,28,33H,3,7,12,15,17-18H2,1-2H3/b21-16-/t24-,25+,26-,28-/m1/s1
InChIKeyFKAXIGHELBMSAM-KPFMWYTFSA-N
MW515.61 g/mol
LogP5.60
Rot. Bonds7

About methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate

methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate (PubChem CID 23834367) has the molecular formula C31H33NO6 and a molecular weight of 515.61 g/mol. Its IUPAC name is methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
PubChem CID23834367
Molecular FormulaC31H33NO6
Molecular Weight515.61 g/mol
Exact Mass515.23
IUPAC Namemethyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
SMILESCCCC1=C2[C@@H](CC/C(=C/c3ccc(O)cc3)c3ccccc3)OC[C@@H]2[C@@H]2C(=O)N(C(=O)OC)C(=O)[C@@H]2C1
InChIInChI=1S/C31H33NO6/c1-3-7-22-17-24-28(30(35)32(29(24)34)31(36)37-2)25-18-38-26(27(22)25)15-12-21(20-8-5-4-6-9-20)16-19-10-13-23(33)14-11-19/h4-6,8-11,13-14,16,24-26,28,33H,3,7,12,15,17-18H2,1-2H3/b21-16-/t24-,25+,26-,28-/m1/s1
InChIKeyFKAXIGHELBMSAM-KPFMWYTFSA-N
XLogP5.60
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate with MolForge

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Related Compounds

methyl (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
CID 23805586
methyl (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
CID 23747316
methyl (3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]pentyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
CID 23946512
methyl (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
CID 23974540
methyl (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
CID 23946477
(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23862723
(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23946490
(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135775603
methyl (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
CID 23890575
methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
CID 23946501
methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
CID 135757666
methyl (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
CID 135598526

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate?
The IUPAC name of methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate (CID 23834367) is methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate.
What is the SMILES notation for methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate?
The canonical SMILES for methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate is CCCC1=C2[C@@H](CC/C(=C/c3ccc(O)cc3)c3ccccc3)OC[C@@H]2[C@@H]2C(=O)N(C(=O)OC)C(=O)[C@@H]2C1.
What is the InChIKey of methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate?
The InChIKey is FKAXIGHELBMSAM-KPFMWYTFSA-N. The full InChI is InChI=1S/C31H33NO6/c1-3-7-22-17-24-28(30(35)32(29(24)34)31(36)37-2)25-18-38-26(27(22)25)15-12-21(20-8-5-4-6-9-20)16-19-10-13-23(33)14-11-19/h4-6,8-11,13-14,16,24-26,28,33H,3,7,12,15,17-18H2,1-2H3/b21-16-/t24-,25+,26-,28-/m1/s1.
What are the key properties of methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate?
methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate has a molecular weight of 515.61 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate is sourced from PubChem (CID 23834367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).