(5R)-4-(hydroxymethyl)-5-[(2Z,6E)-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]oxolan-2-one

C25H40O4 — CID 44576065

About (5R)-4-(hydroxymethyl)-5-[(2Z,6E)-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]oxolan-2-one

(5R)-4-(hydroxymethyl)-5-[(2Z,6E)-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]oxolan-2-one (PubChem CID 44576065) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is (5R)-4-(hydroxymethyl)-5-[(2Z,6E)-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]oxolan-2-one.

Molecular Properties

• Compound Name: (5R)-4-(hydroxymethyl)-5-[(2Z,6E)-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]oxolan-2-one
• PubChem CID: 44576065
• Molecular Formula: C25H40O4
• Molecular Weight: 404.59 g/mol
• Exact Mass: 404.29
• IUPAC Name: (5R)-4-(hydroxymethyl)-5-[(2Z,6E)-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]oxolan-2-one
• SMILES: CC1=C(CC/C(C)=C/CC/C(=C/C[C@H]2OC(=O)CC2CO)CO)C(C)(C)CCC1
• InChI: InChI=1S/C25H40O4/c1-18(10-12-22-19(2)8-6-14-25(22,3)4)7-5-9-20(16-26)11-13-23-21(17-27)15-24(28)29-23/h7,11,21,23,26-27H,5-6,8-10,12-17H2,1-4H3/b18-7+,20-11-/t21?,23-/m1/s1
• InChIKey: XYSUNNIWINLBIX-SCAIMIQVSA-N
• XLogP: 5.25
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.59
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
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 (5R)-4-(hydroxymethyl)-5-[(2Z,6E)-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]oxolan-2-one?

The IUPAC name of (5R)-4-(hydroxymethyl)-5-[(2Z,6E)-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]oxolan-2-one (CID 44576065) is (5R)-4-(hydroxymethyl)-5-[(2Z,6E)-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]oxolan-2-one.

What is the SMILES notation for (5R)-4-(hydroxymethyl)-5-[(2Z,6E)-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]oxolan-2-one?

The canonical SMILES for (5R)-4-(hydroxymethyl)-5-[(2Z,6E)-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]oxolan-2-one is CC1=C(CC/C(C)=C/CC/C(=C/C[C@H]2OC(=O)CC2CO)CO)C(C)(C)CCC1.

What is the InChIKey of (5R)-4-(hydroxymethyl)-5-[(2Z,6E)-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]oxolan-2-one?

The InChIKey is XYSUNNIWINLBIX-SCAIMIQVSA-N. The full InChI is InChI=1S/C25H40O4/c1-18(10-12-22-19(2)8-6-14-25(22,3)4)7-5-9-20(16-26)11-13-23-21(17-27)15-24(28)29-23/h7,11,21,23,26-27H,5-6,8-10,12-17H2,1-4H3/b18-7+,20-11-/t21?,23-/m1/s1.

What are the key properties of (5R)-4-(hydroxymethyl)-5-[(2Z,6E)-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]oxolan-2-one?

(5R)-4-(hydroxymethyl)-5-[(2Z,6E)-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]oxolan-2-one has a molecular weight of 404.59 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-4-(hydroxymethyl)-5-[(2Z,6E)-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]oxolan-2-one is sourced from PubChem (CID 44576065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).