(4-oxo-2-adamantyl)oxymethyl (2S)-2,3,3-trimethylbutanoate

C18H28O4 — CID 89187047

IUPAC(4-oxo-2-adamantyl)oxymethyl (2S)-2,3,3-trimethylbutanoate
SMILESC[C@H](C(=O)OCOC1C2CC3CC(C2)C(=O)C1C3)C(C)(C)C
InChIInChI=1S/C18H28O4/c1-10(18(2,3)4)17(20)22-9-21-16-13-6-11-5-12(8-13)15(19)14(16)7-11/h10-14,16H,5-9H2,1-4H3/t10-,11?,12?,13?,14?,16?/m1/s1
InChIKeyOUJJJLBOXOBIIU-YVWFZZAJSA-N
MW308.42 g/mol
LogP3.19
Rot. Bonds4

About (4-oxo-2-adamantyl)oxymethyl (2S)-2,3,3-trimethylbutanoate

(4-oxo-2-adamantyl)oxymethyl (2S)-2,3,3-trimethylbutanoate (PubChem CID 89187047) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is (4-oxo-2-adamantyl)oxymethyl (2S)-2,3,3-trimethylbutanoate.

Molecular Properties

Compound Name(4-oxo-2-adamantyl)oxymethyl (2S)-2,3,3-trimethylbutanoate
PubChem CID89187047
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name(4-oxo-2-adamantyl)oxymethyl (2S)-2,3,3-trimethylbutanoate
SMILESC[C@H](C(=O)OCOC1C2CC3CC(C2)C(=O)C1C3)C(C)(C)C
InChIInChI=1S/C18H28O4/c1-10(18(2,3)4)17(20)22-9-21-16-13-6-11-5-12(8-13)15(19)14(16)7-11/h10-14,16H,5-9H2,1-4H3/t10-,11?,12?,13?,14?,16?/m1/s1
InChIKeyOUJJJLBOXOBIIU-YVWFZZAJSA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-2-adamantyl)oxymethyl (2S)-2,3,3-trimethylbutanoate?
The IUPAC name of (4-oxo-2-adamantyl)oxymethyl (2S)-2,3,3-trimethylbutanoate (CID 89187047) is (4-oxo-2-adamantyl)oxymethyl (2S)-2,3,3-trimethylbutanoate.
What is the SMILES notation for (4-oxo-2-adamantyl)oxymethyl (2S)-2,3,3-trimethylbutanoate?
The canonical SMILES for (4-oxo-2-adamantyl)oxymethyl (2S)-2,3,3-trimethylbutanoate is C[C@H](C(=O)OCOC1C2CC3CC(C2)C(=O)C1C3)C(C)(C)C.
What is the InChIKey of (4-oxo-2-adamantyl)oxymethyl (2S)-2,3,3-trimethylbutanoate?
The InChIKey is OUJJJLBOXOBIIU-YVWFZZAJSA-N. The full InChI is InChI=1S/C18H28O4/c1-10(18(2,3)4)17(20)22-9-21-16-13-6-11-5-12(8-13)15(19)14(16)7-11/h10-14,16H,5-9H2,1-4H3/t10-,11?,12?,13?,14?,16?/m1/s1.
What are the key properties of (4-oxo-2-adamantyl)oxymethyl (2S)-2,3,3-trimethylbutanoate?
(4-oxo-2-adamantyl)oxymethyl (2S)-2,3,3-trimethylbutanoate has a molecular weight of 308.42 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-2-adamantyl)oxymethyl (2S)-2,3,3-trimethylbutanoate is sourced from PubChem (CID 89187047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).