(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C33H39NO6 — CID 23974651

IUPAC(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCOCC1=C2[C@@H](CC/C(=C/c3ccc(CO)o3)c3ccccc3)OC[C@@H]2[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1
InChIInChI=1S/C33H39NO6/c1-38-19-23-17-27-31(33(37)34(32(27)36)24-10-6-3-7-11-24)28-20-39-29(30(23)28)15-12-22(21-8-4-2-5-9-21)16-25-13-14-26(18-35)40-25/h2,4-5,8-9,13-14,16,24,27-29,31,35H,3,6-7,10-12,15,17-20H2,1H3/b22-16-/t27-,28+,29-,31-/m1/s1
InChIKeyNJYYNYNDROMPOM-AYXGUBSOSA-N
MW545.68 g/mol
LogP5.39
Rot. Bonds9

About (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23974651) has the molecular formula C33H39NO6 and a molecular weight of 545.68 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

Compound Name(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID23974651
Molecular FormulaC33H39NO6
Molecular Weight545.68 g/mol
Exact Mass545.28
IUPAC Name(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCOCC1=C2[C@@H](CC/C(=C/c3ccc(CO)o3)c3ccccc3)OC[C@@H]2[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1
InChIInChI=1S/C33H39NO6/c1-38-19-23-17-27-31(33(37)34(32(27)36)24-10-6-3-7-11-24)28-20-39-29(30(23)28)15-12-22(21-8-4-2-5-9-21)16-25-13-14-26(18-35)40-25/h2,4-5,8-9,13-14,16,24,27-29,31,35H,3,6-7,10-12,15,17-20H2,1H3/b22-16-/t27-,28+,29-,31-/m1/s1
InChIKeyNJYYNYNDROMPOM-AYXGUBSOSA-N
XLogP5.39
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 55.39
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'}

Analyze (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The IUPAC name of (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23974651) is (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.
What is the SMILES notation for (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The canonical SMILES for (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is COCC1=C2[C@@H](CC/C(=C/c3ccc(CO)o3)c3ccccc3)OC[C@@H]2[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1.
What is the InChIKey of (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is NJYYNYNDROMPOM-AYXGUBSOSA-N. The full InChI is InChI=1S/C33H39NO6/c1-38-19-23-17-27-31(33(37)34(32(27)36)24-10-6-3-7-11-24)28-20-39-29(30(23)28)15-12-22(21-8-4-2-5-9-21)16-25-13-14-26(18-35)40-25/h2,4-5,8-9,13-14,16,24,27-29,31,35H,3,6-7,10-12,15,17-20H2,1H3/b22-16-/t27-,28+,29-,31-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 545.68 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23974651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).