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

C29H46O6 — CID 20675685

IUPAC1-O-(2-methyl-2-adamantyl) 5-O-[2-(5-oxooxolan-3-yl)butan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC(C)(CC)C1COC(=O)C1)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C29H46O6/c1-8-27(5,25(32)35-29(7)20-11-18-10-19(13-20)14-21(29)12-18)17-26(3,4)24(31)34-28(6,9-2)22-15-23(30)33-16-22/h18-22H,8-17H2,1-7H3
InChIKeyCODBKCKLIXDNPS-UHFFFAOYSA-N
MW490.68 g/mol
LogP5.85
Rot. Bonds9

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

1-O-(2-methyl-2-adamantyl) 5-O-[2-(5-oxooxolan-3-yl)butan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 20675685) has the molecular formula C29H46O6 and a molecular weight of 490.68 g/mol. Its IUPAC name is 1-O-(2-methyl-2-adamantyl) 5-O-[2-(5-oxooxolan-3-yl)butan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-(2-methyl-2-adamantyl) 5-O-[2-(5-oxooxolan-3-yl)butan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID20675685
Molecular FormulaC29H46O6
Molecular Weight490.68 g/mol
Exact Mass490.33
IUPAC Name1-O-(2-methyl-2-adamantyl) 5-O-[2-(5-oxooxolan-3-yl)butan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC(C)(CC)C1COC(=O)C1)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C29H46O6/c1-8-27(5,25(32)35-29(7)20-11-18-10-19(13-20)14-21(29)12-18)17-26(3,4)24(31)34-28(6,9-2)22-15-23(30)33-16-22/h18-22H,8-17H2,1-7H3
InChIKeyCODBKCKLIXDNPS-UHFFFAOYSA-N
XLogP5.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 55.85
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)butan-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)butan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate (CID 20675685) is 1-O-(2-methyl-2-adamantyl) 5-O-[2-(5-oxooxolan-3-yl)butan-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)butan-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)butan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OC(C)(CC)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)butan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is CODBKCKLIXDNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O6/c1-8-27(5,25(32)35-29(7)20-11-18-10-19(13-20)14-21(29)12-18)17-26(3,4)24(31)34-28(6,9-2)22-15-23(30)33-16-22/h18-22H,8-17H2,1-7H3.
What are the key properties of 1-O-(2-methyl-2-adamantyl) 5-O-[2-(5-oxooxolan-3-yl)butan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate?
1-O-(2-methyl-2-adamantyl) 5-O-[2-(5-oxooxolan-3-yl)butan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 490.68 g/mol, XLogP of 5.85, 9 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)butan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 20675685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).