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

C28H37NO4 — CID 23747379

IUPAC(3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCCCN1C(=O)[C@@H]2[C@@H](CC(C(C)C)=C3[C@@H](CC/C(=C/c4ccccc4O)CC)OC[C@@H]32)C1=O
InChIInChI=1S/C28H37NO4/c1-5-13-29-27(31)21-15-20(17(3)4)25-22(26(21)28(29)32)16-33-24(25)12-11-18(6-2)14-19-9-7-8-10-23(19)30/h7-10,14,17,21-22,24,26,30H,5-6,11-13,15-16H2,1-4H3/b18-14+/t21-,22+,24-,26-/m1/s1
InChIKeyWCUPHGTXRHKMEQ-YHZKRHMPSA-N
MW451.61 g/mol
LogP5.35
Rot. Bonds8

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

(3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23747379) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

Compound Name(3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID23747379
Molecular FormulaC28H37NO4
Molecular Weight451.61 g/mol
Exact Mass451.27
IUPAC Name(3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCCCN1C(=O)[C@@H]2[C@@H](CC(C(C)C)=C3[C@@H](CC/C(=C/c4ccccc4O)CC)OC[C@@H]32)C1=O
InChIInChI=1S/C28H37NO4/c1-5-13-29-27(31)21-15-20(17(3)4)25-22(26(21)28(29)32)16-33-24(25)12-11-18(6-2)14-19-9-7-8-10-23(19)30/h7-10,14,17,21-22,24,26,30H,5-6,11-13,15-16H2,1-4H3/b18-14+/t21-,22+,24-,26-/m1/s1
InChIKeyWCUPHGTXRHKMEQ-YHZKRHMPSA-N
XLogP5.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-7-propyl-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)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The IUPAC name of (3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23747379) is (3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-7-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-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The canonical SMILES for (3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CCCN1C(=O)[C@@H]2[C@@H](CC(C(C)C)=C3[C@@H](CC/C(=C/c4ccccc4O)CC)OC[C@@H]32)C1=O.
What is the InChIKey of (3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is WCUPHGTXRHKMEQ-YHZKRHMPSA-N. The full InChI is InChI=1S/C28H37NO4/c1-5-13-29-27(31)21-15-20(17(3)4)25-22(26(21)28(29)32)16-33-24(25)12-11-18(6-2)14-19-9-7-8-10-23(19)30/h7-10,14,17,21-22,24,26,30H,5-6,11-13,15-16H2,1-4H3/b18-14+/t21-,22+,24-,26-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 451.61 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23747379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).