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

C27H42O6 — CID 20675691

IUPAC1-O-(2-methyl-2-adamantyl) 5-O-[(3-methyl-5-oxooxolan-3-yl)methyl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCC1(C)COC(=O)C1)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H42O6/c1-7-26(5,14-24(2,3)22(29)32-16-25(4)13-21(28)31-15-25)23(30)33-27(6)19-9-17-8-18(11-19)12-20(27)10-17/h17-20H,7-16H2,1-6H3
InChIKeyQVTDYWXGYMOHST-UHFFFAOYSA-N
MW462.63 g/mol
LogP5.07
Rot. Bonds8

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

1-O-(2-methyl-2-adamantyl) 5-O-[(3-methyl-5-oxooxolan-3-yl)methyl] 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 20675691) has the molecular formula C27H42O6 and a molecular weight of 462.63 g/mol. Its IUPAC name is 1-O-(2-methyl-2-adamantyl) 5-O-[(3-methyl-5-oxooxolan-3-yl)methyl] 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-(2-methyl-2-adamantyl) 5-O-[(3-methyl-5-oxooxolan-3-yl)methyl] 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID20675691
Molecular FormulaC27H42O6
Molecular Weight462.63 g/mol
Exact Mass462.30
IUPAC Name1-O-(2-methyl-2-adamantyl) 5-O-[(3-methyl-5-oxooxolan-3-yl)methyl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCC1(C)COC(=O)C1)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H42O6/c1-7-26(5,14-24(2,3)22(29)32-16-25(4)13-21(28)31-15-25)23(30)33-27(6)19-9-17-8-18(11-19)12-20(27)10-17/h17-20H,7-16H2,1-6H3
InChIKeyQVTDYWXGYMOHST-UHFFFAOYSA-N
XLogP5.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 55.07
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-[(3-methyl-5-oxooxolan-3-yl)methyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of 1-O-(2-methyl-2-adamantyl) 5-O-[(3-methyl-5-oxooxolan-3-yl)methyl] 2-ethyl-2,4,4-trimethylpentanedioate (CID 20675691) is 1-O-(2-methyl-2-adamantyl) 5-O-[(3-methyl-5-oxooxolan-3-yl)methyl] 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-(2-methyl-2-adamantyl) 5-O-[(3-methyl-5-oxooxolan-3-yl)methyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for 1-O-(2-methyl-2-adamantyl) 5-O-[(3-methyl-5-oxooxolan-3-yl)methyl] 2-ethyl-2,4,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OCC1(C)COC(=O)C1)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-O-(2-methyl-2-adamantyl) 5-O-[(3-methyl-5-oxooxolan-3-yl)methyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is QVTDYWXGYMOHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O6/c1-7-26(5,14-24(2,3)22(29)32-16-25(4)13-21(28)31-15-25)23(30)33-27(6)19-9-17-8-18(11-19)12-20(27)10-17/h17-20H,7-16H2,1-6H3.
What are the key properties of 1-O-(2-methyl-2-adamantyl) 5-O-[(3-methyl-5-oxooxolan-3-yl)methyl] 2-ethyl-2,4,4-trimethylpentanedioate?
1-O-(2-methyl-2-adamantyl) 5-O-[(3-methyl-5-oxooxolan-3-yl)methyl] 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 462.63 g/mol, XLogP of 5.07, 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-[(3-methyl-5-oxooxolan-3-yl)methyl] 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 20675691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).