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

C30H39NO5 — CID 23890528

IUPAC(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCC/C(=C\c1ccc(O)cc1)CC[C@H]1OC[C@H]2C1=C(COC)C[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12
InChIInChI=1S/C30H39NO5/c1-3-19(15-20-9-12-23(32)13-10-20)11-14-26-27-21(17-35-2)16-24-28(25(27)18-36-26)30(34)31(29(24)33)22-7-5-4-6-8-22/h9-10,12-13,15,22,24-26,28,32H,3-8,11,14,16-18H2,1-2H3/b19-15+/t24-,25+,26-,28-/m1/s1
InChIKeyVNOFUKUAZRJYLA-YNNYHNHVSA-N
MW493.64 g/mol
LogP5.26
Rot. Bonds8

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

(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23890528) has the molecular formula C30H39NO5 and a molecular weight of 493.64 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-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-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID23890528
Molecular FormulaC30H39NO5
Molecular Weight493.64 g/mol
Exact Mass493.28
IUPAC Name(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCC/C(=C\c1ccc(O)cc1)CC[C@H]1OC[C@H]2C1=C(COC)C[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12
InChIInChI=1S/C30H39NO5/c1-3-19(15-20-9-12-23(32)13-10-20)11-14-26-27-21(17-35-2)16-24-28(25(27)18-36-26)30(34)31(29(24)33)22-7-5-4-6-8-22/h9-10,12-13,15,22,24-26,28,32H,3-8,11,14,16-18H2,1-2H3/b19-15+/t24-,25+,26-,28-/m1/s1
InChIKeyVNOFUKUAZRJYLA-YNNYHNHVSA-N
XLogP5.26
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-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-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-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-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23890528) is (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-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-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-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-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CC/C(=C\c1ccc(O)cc1)CC[C@H]1OC[C@H]2C1=C(COC)C[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12.
What is the InChIKey of (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is VNOFUKUAZRJYLA-YNNYHNHVSA-N. The full InChI is InChI=1S/C30H39NO5/c1-3-19(15-20-9-12-23(32)13-10-20)11-14-26-27-21(17-35-2)16-24-28(25(27)18-36-26)30(34)31(29(24)33)22-7-5-4-6-8-22/h9-10,12-13,15,22,24-26,28,32H,3-8,11,14,16-18H2,1-2H3/b19-15+/t24-,25+,26-,28-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 493.64 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23890528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).