1-O-(2-methyl-2-adamantyl) 5-O-[2-(5-oxooxolan-3-yl)propan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate

C28H44O6 — CID 20675684

IUPAC1-O-(2-methyl-2-adamantyl) 5-O-[2-(5-oxooxolan-3-yl)propan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC(C)(C)C1COC(=O)C1)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C28H44O6/c1-8-27(6,16-25(2,3)23(30)33-26(4,5)21-14-22(29)32-15-21)24(31)34-28(7)19-10-17-9-18(12-19)13-20(28)11-17/h17-21H,8-16H2,1-7H3
InChIKeyGTDGYVYEKXABII-UHFFFAOYSA-N
MW476.65 g/mol
LogP5.46
Rot. Bonds8

About 1-O-(2-methyl-2-adamantyl) 5-O-[2-(5-oxooxolan-3-yl)propan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate

1-O-(2-methyl-2-adamantyl) 5-O-[2-(5-oxooxolan-3-yl)propan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 20675684) has the molecular formula C28H44O6 and a molecular weight of 476.65 g/mol. Its IUPAC name is 1-O-(2-methyl-2-adamantyl) 5-O-[2-(5-oxooxolan-3-yl)propan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-(2-methyl-2-adamantyl) 5-O-[2-(5-oxooxolan-3-yl)propan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID20675684
Molecular FormulaC28H44O6
Molecular Weight476.65 g/mol
Exact Mass476.31
IUPAC Name1-O-(2-methyl-2-adamantyl) 5-O-[2-(5-oxooxolan-3-yl)propan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC(C)(C)C1COC(=O)C1)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C28H44O6/c1-8-27(6,16-25(2,3)23(30)33-26(4,5)21-14-22(29)32-15-21)24(31)34-28(7)19-10-17-9-18(12-19)13-20(28)11-17/h17-21H,8-16H2,1-7H3
InChIKeyGTDGYVYEKXABII-UHFFFAOYSA-N
XLogP5.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methyl-2-adamantyl) 5-O-[2-(5-oxooxolan-3-yl)propan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of 1-O-(2-methyl-2-adamantyl) 5-O-[2-(5-oxooxolan-3-yl)propan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate (CID 20675684) is 1-O-(2-methyl-2-adamantyl) 5-O-[2-(5-oxooxolan-3-yl)propan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-(2-methyl-2-adamantyl) 5-O-[2-(5-oxooxolan-3-yl)propan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for 1-O-(2-methyl-2-adamantyl) 5-O-[2-(5-oxooxolan-3-yl)propan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OC(C)(C)C1COC(=O)C1)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-O-(2-methyl-2-adamantyl) 5-O-[2-(5-oxooxolan-3-yl)propan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is GTDGYVYEKXABII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O6/c1-8-27(6,16-25(2,3)23(30)33-26(4,5)21-14-22(29)32-15-21)24(31)34-28(7)19-10-17-9-18(12-19)13-20(28)11-17/h17-21H,8-16H2,1-7H3.
What are the key properties of 1-O-(2-methyl-2-adamantyl) 5-O-[2-(5-oxooxolan-3-yl)propan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate?
1-O-(2-methyl-2-adamantyl) 5-O-[2-(5-oxooxolan-3-yl)propan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 476.65 g/mol, XLogP of 5.46, 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) 5-O-[2-(5-oxooxolan-3-yl)propan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 20675684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).