[3-(adamantane-1-carbonyloxymethyl)-5,7-dimethyl-1-adamantyl]methyl adamantane-1-carboxylate

C36H52O4 — CID 4192750

IUPAC[3-(adamantane-1-carbonyloxymethyl)-5,7-dimethyl-1-adamantyl]methyl adamantane-1-carboxylate
SMILESCC12CC3(C)CC(COC(=O)C45CC6CC(CC(C6)C4)C5)(C1)CC(COC(=O)C14CC5CC(CC(C5)C1)C4)(C2)C3
InChIInChI=1S/C36H52O4/c1-31-15-32(2)18-33(16-31,21-39-29(37)35-9-23-3-24(10-35)5-25(4-23)11-35)20-34(17-31,19-32)22-40-30(38)36-12-26-6-27(13-36)8-28(7-26)14-36/h23-28H,3-22H2,1-2H3
InChIKeyYZVDOQAZUAXFSJ-UHFFFAOYSA-N
MW548.81 g/mol
LogP7.87
Rot. Bonds6

About [3-(adamantane-1-carbonyloxymethyl)-5,7-dimethyl-1-adamantyl]methyl adamantane-1-carboxylate

[3-(adamantane-1-carbonyloxymethyl)-5,7-dimethyl-1-adamantyl]methyl adamantane-1-carboxylate (PubChem CID 4192750) has the molecular formula C36H52O4 and a molecular weight of 548.81 g/mol. Its IUPAC name is [3-(adamantane-1-carbonyloxymethyl)-5,7-dimethyl-1-adamantyl]methyl adamantane-1-carboxylate.

Molecular Properties

Compound Name[3-(adamantane-1-carbonyloxymethyl)-5,7-dimethyl-1-adamantyl]methyl adamantane-1-carboxylate
PubChem CID4192750
Molecular FormulaC36H52O4
Molecular Weight548.81 g/mol
Exact Mass548.39
IUPAC Name[3-(adamantane-1-carbonyloxymethyl)-5,7-dimethyl-1-adamantyl]methyl adamantane-1-carboxylate
SMILESCC12CC3(C)CC(COC(=O)C45CC6CC(CC(C6)C4)C5)(C1)CC(COC(=O)C14CC5CC(CC(C5)C1)C4)(C2)C3
InChIInChI=1S/C36H52O4/c1-31-15-32(2)18-33(16-31,21-39-29(37)35-9-23-3-24(10-35)5-25(4-23)11-35)20-34(17-31,19-32)22-40-30(38)36-12-26-6-27(13-36)8-28(7-26)14-36/h23-28H,3-22H2,1-2H3
InChIKeyYZVDOQAZUAXFSJ-UHFFFAOYSA-N
XLogP7.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.81
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-methyladamantane-1-carboxylate
CID 91035381
bis[(2-ethyloxetan-2-yl)methyl] adamantane-1,3-dicarboxylate
CID 139405841
[2-(methylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 4310551
[2-(carbamoylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 4534845
tridecyl adamantane-1-carboxylate
CID 585445
[4-(adamantane-1-carbonyloxy)-1,4-dimethylcyclohexyl] adamantane-1-carboxylate
CID 118563493
[(2R)-oxiran-2-yl]methyl adamantane-1-carboxylate
CID 915609
[5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-1'-methylspiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate
CID 166037548
bis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate dichloride
CID 21205610
2-(dimethylamino)ethyl (3S,6S)-tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 98097063
2-(dimethylamino)ethyl tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 2836046
(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 59185161

Frequently Asked Questions

What is the IUPAC name of [3-(adamantane-1-carbonyloxymethyl)-5,7-dimethyl-1-adamantyl]methyl adamantane-1-carboxylate?
The IUPAC name of [3-(adamantane-1-carbonyloxymethyl)-5,7-dimethyl-1-adamantyl]methyl adamantane-1-carboxylate (CID 4192750) is [3-(adamantane-1-carbonyloxymethyl)-5,7-dimethyl-1-adamantyl]methyl adamantane-1-carboxylate.
What is the SMILES notation for [3-(adamantane-1-carbonyloxymethyl)-5,7-dimethyl-1-adamantyl]methyl adamantane-1-carboxylate?
The canonical SMILES for [3-(adamantane-1-carbonyloxymethyl)-5,7-dimethyl-1-adamantyl]methyl adamantane-1-carboxylate is CC12CC3(C)CC(COC(=O)C45CC6CC(CC(C6)C4)C5)(C1)CC(COC(=O)C14CC5CC(CC(C5)C1)C4)(C2)C3.
What is the InChIKey of [3-(adamantane-1-carbonyloxymethyl)-5,7-dimethyl-1-adamantyl]methyl adamantane-1-carboxylate?
The InChIKey is YZVDOQAZUAXFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52O4/c1-31-15-32(2)18-33(16-31,21-39-29(37)35-9-23-3-24(10-35)5-25(4-23)11-35)20-34(17-31,19-32)22-40-30(38)36-12-26-6-27(13-36)8-28(7-26)14-36/h23-28H,3-22H2,1-2H3.
What are the key properties of [3-(adamantane-1-carbonyloxymethyl)-5,7-dimethyl-1-adamantyl]methyl adamantane-1-carboxylate?
[3-(adamantane-1-carbonyloxymethyl)-5,7-dimethyl-1-adamantyl]methyl adamantane-1-carboxylate has a molecular weight of 548.81 g/mol, XLogP of 7.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(adamantane-1-carbonyloxymethyl)-5,7-dimethyl-1-adamantyl]methyl adamantane-1-carboxylate is sourced from PubChem (CID 4192750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).