methyl 2-[(4-acetyloxy-1-adamantyl)oxy]acetate

C15H22O5 — CID 67124993

IUPACmethyl 2-[(4-acetyloxy-1-adamantyl)oxy]acetate
SMILESCOC(=O)COC12CC3CC(C1)C(OC(C)=O)C(C3)C2
InChIInChI=1S/C15H22O5/c1-9(16)20-14-11-3-10-4-12(14)7-15(5-10,6-11)19-8-13(17)18-2/h10-12,14H,3-8H2,1-2H3
InChIKeyPCDJCOHDCDHTLQ-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.69
Rot. Bonds4

About methyl 2-[(4-acetyloxy-1-adamantyl)oxy]acetate

methyl 2-[(4-acetyloxy-1-adamantyl)oxy]acetate (PubChem CID 67124993) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 2-[(4-acetyloxy-1-adamantyl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-acetyloxy-1-adamantyl)oxy]acetate
PubChem CID67124993
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namemethyl 2-[(4-acetyloxy-1-adamantyl)oxy]acetate
SMILESCOC(=O)COC12CC3CC(C1)C(OC(C)=O)C(C3)C2
InChIInChI=1S/C15H22O5/c1-9(16)20-14-11-3-10-4-12(14)7-15(5-10,6-11)19-8-13(17)18-2/h10-12,14H,3-8H2,1-2H3
InChIKeyPCDJCOHDCDHTLQ-UHFFFAOYSA-N
XLogP1.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(2,2-dimethylpropoxymethoxy)-2-adamantyl] 2-methylprop-2-enoate
CID 118920752
2-[(5-acetyloxy-2-adamantyl)oxy]-2-oxoethanesulfonic acid
CID 90246342
2-bicyclo[1.1.1]pentanyl acetate
CID 23270357
(5-propoxy-2-adamantyl) N-[(E)-4-aminobut-2-enyl]carbamate
CID 156899541
[(3S,5S)-4-amino-1-adamantyl] acetate
CID 124670212
(4-methoxy-1-adamantyl) carbamate
CID 69154612
4-methoxyadamantane-1-carboxylic acid
CID 12598764
4-(1-adamantyloxy)butyl acetate
CID 134839652
[(1R,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl] acetate
CID 853444
1-ethoxy-4-methyladamantane
CID 141189891
1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl]oxy]ethanesulfonic acid
CID 88942514
(Z)-4-(1-adamantyloxy)-3-hydroxy-2-nitrosobut-2-enoic acid
CID 135718996

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-acetyloxy-1-adamantyl)oxy]acetate?
The IUPAC name of methyl 2-[(4-acetyloxy-1-adamantyl)oxy]acetate (CID 67124993) is methyl 2-[(4-acetyloxy-1-adamantyl)oxy]acetate.
What is the SMILES notation for methyl 2-[(4-acetyloxy-1-adamantyl)oxy]acetate?
The canonical SMILES for methyl 2-[(4-acetyloxy-1-adamantyl)oxy]acetate is COC(=O)COC12CC3CC(C1)C(OC(C)=O)C(C3)C2.
What is the InChIKey of methyl 2-[(4-acetyloxy-1-adamantyl)oxy]acetate?
The InChIKey is PCDJCOHDCDHTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-9(16)20-14-11-3-10-4-12(14)7-15(5-10,6-11)19-8-13(17)18-2/h10-12,14H,3-8H2,1-2H3.
What are the key properties of methyl 2-[(4-acetyloxy-1-adamantyl)oxy]acetate?
methyl 2-[(4-acetyloxy-1-adamantyl)oxy]acetate has a molecular weight of 282.34 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-acetyloxy-1-adamantyl)oxy]acetate is sourced from PubChem (CID 67124993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).