(E,2R,4R,8E)-8-[(1E,7aS)-1-(6-hydroxy-6-methylheptan-2-ylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]-6-methyl-3-methylideneoct-6-ene-2,4-diol

C28H46O3 — CID 89075776

About (E,2R,4R,8E)-8-[(1E,7aS)-1-(6-hydroxy-6-methylheptan-2-ylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]-6-methyl-3-methylideneoct-6-ene-2,4-diol

(E,2R,4R,8E)-8-[(1E,7aS)-1-(6-hydroxy-6-methylheptan-2-ylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]-6-methyl-3-methylideneoct-6-ene-2,4-diol (PubChem CID 89075776) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is (E,2R,4R,8E)-8-[(1E,7aS)-1-(6-hydroxy-6-methylheptan-2-ylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]-6-methyl-3-methylideneoct-6-ene-2,4-diol.

Molecular Properties

• Compound Name: (E,2R,4R,8E)-8-[(1E,7aS)-1-(6-hydroxy-6-methylheptan-2-ylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]-6-methyl-3-methylideneoct-6-ene-2,4-diol
• PubChem CID: 89075776
• Molecular Formula: C28H46O3
• Molecular Weight: 430.67 g/mol
• Exact Mass: 430.34
• IUPAC Name: (E,2R,4R,8E)-8-[(1E,7aS)-1-(6-hydroxy-6-methylheptan-2-ylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]-6-methyl-3-methylideneoct-6-ene-2,4-diol
• SMILES: C=C([C@H](O)C/C(C)=C/C=C1\CCC[C@]2(C)/C(=C(\C)CCCC(C)(C)O)CCC12)[C@@H](C)O
• InChI: InChI=1S/C28H46O3/c1-19(18-26(30)21(3)22(4)29)12-13-23-11-9-17-28(7)24(14-15-25(23)28)20(2)10-8-16-27(5,6)31/h12-13,22,25-26,29-31H,3,8-11,14-18H2,1-2,4-7H3/b19-12+,23-13+,24-20+/t22-,25?,26-,28-/m1/s1
• InChIKey: INPVDAISGVFEGB-PHZDSMQXSA-N
• XLogP: 6.41
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.67
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
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 (E,2R,4R,8E)-8-[(1E,7aS)-1-(6-hydroxy-6-methylheptan-2-ylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]-6-methyl-3-methylideneoct-6-ene-2,4-diol?

The IUPAC name of (E,2R,4R,8E)-8-[(1E,7aS)-1-(6-hydroxy-6-methylheptan-2-ylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]-6-methyl-3-methylideneoct-6-ene-2,4-diol (CID 89075776) is (E,2R,4R,8E)-8-[(1E,7aS)-1-(6-hydroxy-6-methylheptan-2-ylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]-6-methyl-3-methylideneoct-6-ene-2,4-diol.

What is the SMILES notation for (E,2R,4R,8E)-8-[(1E,7aS)-1-(6-hydroxy-6-methylheptan-2-ylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]-6-methyl-3-methylideneoct-6-ene-2,4-diol?

The canonical SMILES for (E,2R,4R,8E)-8-[(1E,7aS)-1-(6-hydroxy-6-methylheptan-2-ylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]-6-methyl-3-methylideneoct-6-ene-2,4-diol is C=C([C@H](O)C/C(C)=C/C=C1\CCC[C@]2(C)/C(=C(\C)CCCC(C)(C)O)CCC12)[C@@H](C)O.

What is the InChIKey of (E,2R,4R,8E)-8-[(1E,7aS)-1-(6-hydroxy-6-methylheptan-2-ylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]-6-methyl-3-methylideneoct-6-ene-2,4-diol?

The InChIKey is INPVDAISGVFEGB-PHZDSMQXSA-N. The full InChI is InChI=1S/C28H46O3/c1-19(18-26(30)21(3)22(4)29)12-13-23-11-9-17-28(7)24(14-15-25(23)28)20(2)10-8-16-27(5,6)31/h12-13,22,25-26,29-31H,3,8-11,14-18H2,1-2,4-7H3/b19-12+,23-13+,24-20+/t22-,25?,26-,28-/m1/s1.

What are the key properties of (E,2R,4R,8E)-8-[(1E,7aS)-1-(6-hydroxy-6-methylheptan-2-ylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]-6-methyl-3-methylideneoct-6-ene-2,4-diol?

(E,2R,4R,8E)-8-[(1E,7aS)-1-(6-hydroxy-6-methylheptan-2-ylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]-6-methyl-3-methylideneoct-6-ene-2,4-diol has a molecular weight of 430.67 g/mol, XLogP of 6.41, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2R,4R,8E)-8-[(1E,7aS)-1-(6-hydroxy-6-methylheptan-2-ylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]-6-methyl-3-methylideneoct-6-ene-2,4-diol is sourced from PubChem (CID 89075776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).