(1-acetyloxy-5-methoxy-2-methyl-2-adamantyl) acetate

C16H24O5 — CID 54070163

IUPAC(1-acetyloxy-5-methoxy-2-methyl-2-adamantyl) acetate
SMILESCOC12CC3CC(C1)C(C)(OC(C)=O)C(OC(C)=O)(C3)C2
InChIInChI=1S/C16H24O5/c1-10(17)20-14(3)13-5-12-6-15(8-13,19-4)9-16(14,7-12)21-11(2)18/h12-13H,5-9H2,1-4H3
InChIKeyMFWORVOOEGRKLG-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.22
Rot. Bonds3

About (1-acetyloxy-5-methoxy-2-methyl-2-adamantyl) acetate

(1-acetyloxy-5-methoxy-2-methyl-2-adamantyl) acetate (PubChem CID 54070163) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is (1-acetyloxy-5-methoxy-2-methyl-2-adamantyl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-5-methoxy-2-methyl-2-adamantyl) acetate
PubChem CID54070163
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name(1-acetyloxy-5-methoxy-2-methyl-2-adamantyl) acetate
SMILESCOC12CC3CC(C1)C(C)(OC(C)=O)C(OC(C)=O)(C3)C2
InChIInChI=1S/C16H24O5/c1-10(17)20-14(3)13-5-12-6-15(8-13,19-4)9-16(14,7-12)21-11(2)18/h12-13H,5-9H2,1-4H3
InChIKeyMFWORVOOEGRKLG-UHFFFAOYSA-N
XLogP2.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-5-methoxy-2-methyl-2-adamantyl) acetate?
The IUPAC name of (1-acetyloxy-5-methoxy-2-methyl-2-adamantyl) acetate (CID 54070163) is (1-acetyloxy-5-methoxy-2-methyl-2-adamantyl) acetate.
What is the SMILES notation for (1-acetyloxy-5-methoxy-2-methyl-2-adamantyl) acetate?
The canonical SMILES for (1-acetyloxy-5-methoxy-2-methyl-2-adamantyl) acetate is COC12CC3CC(C1)C(C)(OC(C)=O)C(OC(C)=O)(C3)C2.
What is the InChIKey of (1-acetyloxy-5-methoxy-2-methyl-2-adamantyl) acetate?
The InChIKey is MFWORVOOEGRKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-10(17)20-14(3)13-5-12-6-15(8-13,19-4)9-16(14,7-12)21-11(2)18/h12-13H,5-9H2,1-4H3.
What are the key properties of (1-acetyloxy-5-methoxy-2-methyl-2-adamantyl) acetate?
(1-acetyloxy-5-methoxy-2-methyl-2-adamantyl) acetate has a molecular weight of 296.36 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-5-methoxy-2-methyl-2-adamantyl) acetate is sourced from PubChem (CID 54070163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).