1-O-(2-methyl-2-adamantyl) 6-O-(2-oxooxolan-3-yl) 2-tert-butyl-5-ethyl-2,3,3,4,4,5-hexamethylhexanedioate

C33H54O6 — CID 154988548

About 1-O-(2-methyl-2-adamantyl) 6-O-(2-oxooxolan-3-yl) 2-tert-butyl-5-ethyl-2,3,3,4,4,5-hexamethylhexanedioate

1-O-(2-methyl-2-adamantyl) 6-O-(2-oxooxolan-3-yl) 2-tert-butyl-5-ethyl-2,3,3,4,4,5-hexamethylhexanedioate (PubChem CID 154988548) has the molecular formula C33H54O6 and a molecular weight of 546.79 g/mol. Its IUPAC name is 1-O-(2-methyl-2-adamantyl) 6-O-(2-oxooxolan-3-yl) 2-tert-butyl-5-ethyl-2,3,3,4,4,5-hexamethylhexanedioate.

Molecular Properties

• Compound Name: 1-O-(2-methyl-2-adamantyl) 6-O-(2-oxooxolan-3-yl) 2-tert-butyl-5-ethyl-2,3,3,4,4,5-hexamethylhexanedioate
• PubChem CID: 154988548
• Molecular Formula: C33H54O6
• Molecular Weight: 546.79 g/mol
• Exact Mass: 546.39
• IUPAC Name: 1-O-(2-methyl-2-adamantyl) 6-O-(2-oxooxolan-3-yl) 2-tert-butyl-5-ethyl-2,3,3,4,4,5-hexamethylhexanedioate
• SMILES: CCC(C)(C(=O)OC1CCOC1=O)C(C)(C)C(C)(C)C(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(C)(C)C
• InChI: InChI=1S/C33H54O6/c1-12-31(9,26(35)38-24-13-14-37-25(24)34)29(5,6)30(7,8)33(11,28(2,3)4)27(36)39-32(10)22-16-20-15-21(18-22)19-23(32)17-20/h20-24H,12-19H2,1-11H3
• InChIKey: LSXNLAZJEBFTFA-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.79
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methyl-2-adamantyl) 6-O-(2-oxooxolan-3-yl) 2-tert-butyl-5-ethyl-2,3,3,4,4,5-hexamethylhexanedioate?

The IUPAC name of 1-O-(2-methyl-2-adamantyl) 6-O-(2-oxooxolan-3-yl) 2-tert-butyl-5-ethyl-2,3,3,4,4,5-hexamethylhexanedioate (CID 154988548) is 1-O-(2-methyl-2-adamantyl) 6-O-(2-oxooxolan-3-yl) 2-tert-butyl-5-ethyl-2,3,3,4,4,5-hexamethylhexanedioate.

What is the SMILES notation for 1-O-(2-methyl-2-adamantyl) 6-O-(2-oxooxolan-3-yl) 2-tert-butyl-5-ethyl-2,3,3,4,4,5-hexamethylhexanedioate?

The canonical SMILES for 1-O-(2-methyl-2-adamantyl) 6-O-(2-oxooxolan-3-yl) 2-tert-butyl-5-ethyl-2,3,3,4,4,5-hexamethylhexanedioate is CCC(C)(C(=O)OC1CCOC1=O)C(C)(C)C(C)(C)C(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(C)(C)C.

What is the InChIKey of 1-O-(2-methyl-2-adamantyl) 6-O-(2-oxooxolan-3-yl) 2-tert-butyl-5-ethyl-2,3,3,4,4,5-hexamethylhexanedioate?

The InChIKey is LSXNLAZJEBFTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54O6/c1-12-31(9,26(35)38-24-13-14-37-25(24)34)29(5,6)30(7,8)33(11,28(2,3)4)27(36)39-32(10)22-16-20-15-21(18-22)19-23(32)17-20/h20-24H,12-19H2,1-11H3.

What are the key properties of 1-O-(2-methyl-2-adamantyl) 6-O-(2-oxooxolan-3-yl) 2-tert-butyl-5-ethyl-2,3,3,4,4,5-hexamethylhexanedioate?

1-O-(2-methyl-2-adamantyl) 6-O-(2-oxooxolan-3-yl) 2-tert-butyl-5-ethyl-2,3,3,4,4,5-hexamethylhexanedioate has a molecular weight of 546.79 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(2-methyl-2-adamantyl) 6-O-(2-oxooxolan-3-yl) 2-tert-butyl-5-ethyl-2,3,3,4,4,5-hexamethylhexanedioate is sourced from PubChem (CID 154988548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).