(3,5-diacetyloxy-1-adamantyl) acetate

C16H22O6 — CID 14789836

IUPAC(3,5-diacetyloxy-1-adamantyl) acetate
SMILESCC(=O)OC12CC3CC(OC(C)=O)(C1)CC(OC(C)=O)(C3)C2
InChIInChI=1S/C16H22O6/c1-10(17)20-14-4-13-5-15(7-14,21-11(2)18)9-16(6-13,8-14)22-12(3)19/h13H,4-9H2,1-3H3
InChIKeyZMZDLKCTDQXEDK-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.89
Rot. Bonds3

About (3,5-diacetyloxy-1-adamantyl) acetate

(3,5-diacetyloxy-1-adamantyl) acetate (PubChem CID 14789836) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is (3,5-diacetyloxy-1-adamantyl) acetate.

Molecular Properties

Compound Name(3,5-diacetyloxy-1-adamantyl) acetate
PubChem CID14789836
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name(3,5-diacetyloxy-1-adamantyl) acetate
SMILESCC(=O)OC12CC3CC(OC(C)=O)(C1)CC(OC(C)=O)(C3)C2
InChIInChI=1S/C16H22O6/c1-10(17)20-14-4-13-5-15(7-14,21-11(2)18)9-16(6-13,8-14)22-12(3)19/h13H,4-9H2,1-3H3
InChIKeyZMZDLKCTDQXEDK-UHFFFAOYSA-N
XLogP1.89
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.89
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 (3,5-diacetyloxy-1-adamantyl) acetate?
The IUPAC name of (3,5-diacetyloxy-1-adamantyl) acetate (CID 14789836) is (3,5-diacetyloxy-1-adamantyl) acetate.
What is the SMILES notation for (3,5-diacetyloxy-1-adamantyl) acetate?
The canonical SMILES for (3,5-diacetyloxy-1-adamantyl) acetate is CC(=O)OC12CC3CC(OC(C)=O)(C1)CC(OC(C)=O)(C3)C2.
What is the InChIKey of (3,5-diacetyloxy-1-adamantyl) acetate?
The InChIKey is ZMZDLKCTDQXEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-10(17)20-14-4-13-5-15(7-14,21-11(2)18)9-16(6-13,8-14)22-12(3)19/h13H,4-9H2,1-3H3.
What are the key properties of (3,5-diacetyloxy-1-adamantyl) acetate?
(3,5-diacetyloxy-1-adamantyl) acetate has a molecular weight of 310.35 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diacetyloxy-1-adamantyl) acetate is sourced from PubChem (CID 14789836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).