3-[(E)-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-1,5-diol

C27H44O4 — CID 6438680

About 3-[(E)-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-1,5-diol

3-[(E)-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-1,5-diol (PubChem CID 6438680) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is 3-[(E)-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-1,5-diol.

Molecular Properties

• Compound Name: 3-[(E)-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-1,5-diol
• PubChem CID: 6438680
• Molecular Formula: C27H44O4
• Molecular Weight: 432.65 g/mol
• Exact Mass: 432.32
• IUPAC Name: 3-[(E)-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-1,5-diol
• SMILES: CC(CCCC(C)(C)O)C1CCC2/C(=C/C3OC(O)C4=C3CC(O)CC4)CCCC21C
• InChI: InChI=1S/C27H44O4/c1-17(7-5-13-26(2,3)30)22-11-12-23-18(8-6-14-27(22,23)4)15-24-21-16-19(28)9-10-20(21)25(29)31-24/h15,17,19,22-25,28-30H,5-14,16H2,1-4H3/b18-15+
• InChIKey: WFZFISRRLUYGJF-OBGWFSINSA-N
• XLogP: 5.27
• TPSA: 69.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.65
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-1,5-diol?

The IUPAC name of 3-[(E)-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-1,5-diol (CID 6438680) is 3-[(E)-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-1,5-diol.

What is the SMILES notation for 3-[(E)-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-1,5-diol?

The canonical SMILES for 3-[(E)-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-1,5-diol is CC(CCCC(C)(C)O)C1CCC2/C(=C/C3OC(O)C4=C3CC(O)CC4)CCCC21C.

What is the InChIKey of 3-[(E)-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-1,5-diol?

The InChIKey is WFZFISRRLUYGJF-OBGWFSINSA-N. The full InChI is InChI=1S/C27H44O4/c1-17(7-5-13-26(2,3)30)22-11-12-23-18(8-6-14-27(22,23)4)15-24-21-16-19(28)9-10-20(21)25(29)31-24/h15,17,19,22-25,28-30H,5-14,16H2,1-4H3/b18-15+.

What are the key properties of 3-[(E)-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-1,5-diol?

3-[(E)-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-1,5-diol has a molecular weight of 432.65 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-1,5-diol is sourced from PubChem (CID 6438680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).