5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-ene-5,13-diol

C28H44O4 — CID 162978519

About 5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-ene-5,13-diol

5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-ene-5,13-diol (PubChem CID 162978519) has the molecular formula C28H44O4 and a molecular weight of 444.66 g/mol. Its IUPAC name is 5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-ene-5,13-diol.

Molecular Properties

• Compound Name: 5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-ene-5,13-diol
• PubChem CID: 162978519
• Molecular Formula: C28H44O4
• Molecular Weight: 444.66 g/mol
• Exact Mass: 444.32
• IUPAC Name: 5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-ene-5,13-diol
• SMILES: CC(C)C(C)C=CC(C)C1(O)CCC2C34C=CC5(CC(O)CCC5(C)C3CCC21C)OO4
• InChI: InChI=1S/C28H44O4/c1-18(2)19(3)7-8-20(4)28(30)14-11-23-25(28,6)13-10-22-24(5)12-9-21(29)17-26(24)15-16-27(22,23)32-31-26/h7-8,15-16,18-23,29-30H,9-14,17H2,1-6H3
• InChIKey: LXIJTUMNXIROPP-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.66
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-ene-5,13-diol?

The IUPAC name of 5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-ene-5,13-diol (CID 162978519) is 5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-ene-5,13-diol.

What is the SMILES notation for 5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-ene-5,13-diol?

The canonical SMILES for 5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-ene-5,13-diol is CC(C)C(C)C=CC(C)C1(O)CCC2C34C=CC5(CC(O)CCC5(C)C3CCC21C)OO4.

What is the InChIKey of 5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-ene-5,13-diol?

The InChIKey is LXIJTUMNXIROPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O4/c1-18(2)19(3)7-8-20(4)28(30)14-11-23-25(28,6)13-10-22-24(5)12-9-21(29)17-26(24)15-16-27(22,23)32-31-26/h7-8,15-16,18-23,29-30H,9-14,17H2,1-6H3.

What are the key properties of 5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-ene-5,13-diol?

5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-ene-5,13-diol has a molecular weight of 444.66 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-ene-5,13-diol is sourced from PubChem (CID 162978519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).