1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,4-trimethyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanedioate

C29H44O8 — CID 20680005

About 1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,4-trimethyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanedioate

1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,4-trimethyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanedioate (PubChem CID 20680005) has the molecular formula C29H44O8 and a molecular weight of 520.66 g/mol. Its IUPAC name is 1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,4-trimethyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanedioate.

Molecular Properties

• Compound Name: 1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,4-trimethyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanedioate
• PubChem CID: 20680005
• Molecular Formula: C29H44O8
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.30
• IUPAC Name: 1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,4-trimethyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanedioate
• SMILES: CC1C(=O)OC(=O)C1CC(C)(CC(C)(C)C(=O)OC1CCCCO1)C(=O)OC1CC2CCC1(C)C2(C)C
• InChI: InChI=1S/C29H44O8/c1-17-19(23(31)37-22(17)30)15-28(6,16-26(2,3)24(32)36-21-10-8-9-13-34-21)25(33)35-20-14-18-11-12-29(20,7)27(18,4)5/h17-21H,8-16H2,1-7H3
• InChIKey: QTCQFIWIDVFXSE-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,4-trimethyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanedioate?

The IUPAC name of 1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,4-trimethyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanedioate (CID 20680005) is 1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,4-trimethyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanedioate.

What is the SMILES notation for 1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,4-trimethyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanedioate?

The canonical SMILES for 1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,4-trimethyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanedioate is CC1C(=O)OC(=O)C1CC(C)(CC(C)(C)C(=O)OC1CCCCO1)C(=O)OC1CC2CCC1(C)C2(C)C.

What is the InChIKey of 1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,4-trimethyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanedioate?

The InChIKey is QTCQFIWIDVFXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O8/c1-17-19(23(31)37-22(17)30)15-28(6,16-26(2,3)24(32)36-21-10-8-9-13-34-21)25(33)35-20-14-18-11-12-29(20,7)27(18,4)5/h17-21H,8-16H2,1-7H3.

What are the key properties of 1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,4-trimethyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanedioate?

1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,4-trimethyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanedioate has a molecular weight of 520.66 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,4-trimethyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanedioate is sourced from PubChem (CID 20680005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).