(4R,6E)-6-[(2Z)-2-[(3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,5,7,7a-tetrahydro-2H-1-benzofuran-4-ol

C28H44O3 — CID 44517698

About (4R,6E)-6-[(2Z)-2-[(3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,5,7,7a-tetrahydro-2H-1-benzofuran-4-ol

(4R,6E)-6-[(2Z)-2-[(3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,5,7,7a-tetrahydro-2H-1-benzofuran-4-ol (PubChem CID 44517698) has the molecular formula C28H44O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is (4R,6E)-6-[(2Z)-2-[(3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,5,7,7a-tetrahydro-2H-1-benzofuran-4-ol.

Molecular Properties

• Compound Name: (4R,6E)-6-[(2Z)-2-[(3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,5,7,7a-tetrahydro-2H-1-benzofuran-4-ol
• PubChem CID: 44517698
• Molecular Formula: C28H44O3
• Molecular Weight: 428.66 g/mol
• Exact Mass: 428.33
• IUPAC Name: (4R,6E)-6-[(2Z)-2-[(3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,5,7,7a-tetrahydro-2H-1-benzofuran-4-ol
• SMILES: C[C@H](CCCC(C)(C)O)C1CC[C@H]2/C(=C\C=C3\CC4OCC=C4[C@H](O)C3)CCC[C@]12C
• InChI: InChI=1S/C28H44O3/c1-19(7-5-14-27(2,3)30)23-11-12-24-21(8-6-15-28(23,24)4)10-9-20-17-25(29)22-13-16-31-26(22)18-20/h9-10,13,19,23-26,29-30H,5-8,11-12,14-18H2,1-4H3/b20-9+,21-10-/t19-,23?,24+,25-,26?,28-/m1/s1
• InChIKey: CNEVIMZKLQZGAV-DECLZQIPSA-N
• XLogP: 6.11
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.66
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,6E)-6-[(2Z)-2-[(3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,5,7,7a-tetrahydro-2H-1-benzofuran-4-ol?

The IUPAC name of (4R,6E)-6-[(2Z)-2-[(3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,5,7,7a-tetrahydro-2H-1-benzofuran-4-ol (CID 44517698) is (4R,6E)-6-[(2Z)-2-[(3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,5,7,7a-tetrahydro-2H-1-benzofuran-4-ol.

What is the SMILES notation for (4R,6E)-6-[(2Z)-2-[(3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,5,7,7a-tetrahydro-2H-1-benzofuran-4-ol?

The canonical SMILES for (4R,6E)-6-[(2Z)-2-[(3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,5,7,7a-tetrahydro-2H-1-benzofuran-4-ol is C[C@H](CCCC(C)(C)O)C1CC[C@H]2/C(=C\C=C3\CC4OCC=C4[C@H](O)C3)CCC[C@]12C.

What is the InChIKey of (4R,6E)-6-[(2Z)-2-[(3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,5,7,7a-tetrahydro-2H-1-benzofuran-4-ol?

The InChIKey is CNEVIMZKLQZGAV-DECLZQIPSA-N. The full InChI is InChI=1S/C28H44O3/c1-19(7-5-14-27(2,3)30)23-11-12-24-21(8-6-15-28(23,24)4)10-9-20-17-25(29)22-13-16-31-26(22)18-20/h9-10,13,19,23-26,29-30H,5-8,11-12,14-18H2,1-4H3/b20-9+,21-10-/t19-,23?,24+,25-,26?,28-/m1/s1.

What are the key properties of (4R,6E)-6-[(2Z)-2-[(3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,5,7,7a-tetrahydro-2H-1-benzofuran-4-ol?

(4R,6E)-6-[(2Z)-2-[(3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,5,7,7a-tetrahydro-2H-1-benzofuran-4-ol has a molecular weight of 428.66 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6E)-6-[(2Z)-2-[(3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,5,7,7a-tetrahydro-2H-1-benzofuran-4-ol is sourced from PubChem (CID 44517698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).