[3-[2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoyl]oxy-1-adamantyl] 2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoate

C24H32O12 — CID 89321272

IUPAC[3-[2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoyl]oxy-1-adamantyl] 2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoate
SMILESCOC(=O)COC(C)(C=O)C(=O)OC12CC3CC(C1)CC(OC(=O)C(C)(C=O)OCC(=O)OC)(C3)C2
InChIInChI=1S/C24H32O12/c1-21(13-25,33-10-17(27)31-3)19(29)35-23-6-15-5-16(7-23)9-24(8-15,12-23)36-20(30)22(2,14-26)34-11-18(28)32-4/h13-16H,5-12H2,1-4H3
InChIKeyBLICPCBEXNXYPY-UHFFFAOYSA-N
MW512.51 g/mol
LogP0.46
Rot. Bonds12

About [3-[2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoyl]oxy-1-adamantyl] 2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoate

[3-[2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoyl]oxy-1-adamantyl] 2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoate (PubChem CID 89321272) has the molecular formula C24H32O12 and a molecular weight of 512.51 g/mol. Its IUPAC name is [3-[2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoyl]oxy-1-adamantyl] 2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Name[3-[2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoyl]oxy-1-adamantyl] 2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoate
PubChem CID89321272
Molecular FormulaC24H32O12
Molecular Weight512.51 g/mol
Exact Mass512.19
IUPAC Name[3-[2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoyl]oxy-1-adamantyl] 2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoate
SMILESCOC(=O)COC(C)(C=O)C(=O)OC12CC3CC(C1)CC(OC(=O)C(C)(C=O)OCC(=O)OC)(C3)C2
InChIInChI=1S/C24H32O12/c1-21(13-25,33-10-17(27)31-3)19(29)35-23-6-15-5-16(7-23)9-24(8-15,12-23)36-20(30)22(2,14-26)34-11-18(28)32-4/h13-16H,5-12H2,1-4H3
InChIKeyBLICPCBEXNXYPY-UHFFFAOYSA-N
XLogP0.46
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.51
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[3-(2-bromoacetyl)oxy-1-adamantyl] 2-bromoacetate
CID 122387076
(3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate
CID 130207603
(3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 58961909
(3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate
CID 134214124
4-O-(1-adamantyl) 1-O-methyl 2-ethyl-2-methylbutanedioate
CID 54131169
[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate
CID 58264717
[(7R)-3-hydroxy-1-adamantyl] 2-tert-butyl-2,4-dimethylpent-3-enoate
CID 71187774
[3-(2-hydroxyethoxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123918559
2-methylsulfanylethyl 3-(2,2-dimethylpropanoyloxy)adamantane-1-carboxylate
CID 170100615
(3-hydroxy-1-adamantyl) 2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecaethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,16-hexadecamethyloctadecanoate
CID 123813247
2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate
CID 154598364
[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate
CID 67967638

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoyl]oxy-1-adamantyl] 2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoate?
The IUPAC name of [3-[2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoyl]oxy-1-adamantyl] 2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoate (CID 89321272) is [3-[2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoyl]oxy-1-adamantyl] 2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoate.
What is the SMILES notation for [3-[2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoyl]oxy-1-adamantyl] 2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoate?
The canonical SMILES for [3-[2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoyl]oxy-1-adamantyl] 2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoate is COC(=O)COC(C)(C=O)C(=O)OC12CC3CC(C1)CC(OC(=O)C(C)(C=O)OCC(=O)OC)(C3)C2.
What is the InChIKey of [3-[2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoyl]oxy-1-adamantyl] 2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoate?
The InChIKey is BLICPCBEXNXYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O12/c1-21(13-25,33-10-17(27)31-3)19(29)35-23-6-15-5-16(7-23)9-24(8-15,12-23)36-20(30)22(2,14-26)34-11-18(28)32-4/h13-16H,5-12H2,1-4H3.
What are the key properties of [3-[2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoyl]oxy-1-adamantyl] 2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoate?
[3-[2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoyl]oxy-1-adamantyl] 2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoate has a molecular weight of 512.51 g/mol, XLogP of 0.46, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoyl]oxy-1-adamantyl] 2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoate is sourced from PubChem (CID 89321272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).