[2-(adamantane-1-carbonyloxymethyl)-1-tricyclo[5.2.1.02,6]decanyl]methyl adamantane-1-carboxylate

C34H48O4 — CID 139972206

IUPAC[2-(adamantane-1-carbonyloxymethyl)-1-tricyclo[5.2.1.02,6]decanyl]methyl adamantane-1-carboxylate
SMILESO=C(OCC12CCC(C1)C1CCCC12COC(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H48O4/c35-29(31-12-21-6-22(13-31)8-23(7-21)14-31)37-19-33-5-3-27(18-33)28-2-1-4-34(28,33)20-38-30(36)32-15-24-9-25(16-32)11-26(10-24)17-32/h21-28H,1-20H2
InChIKeyAMYRYTZWSMZCSD-UHFFFAOYSA-N
MW520.75 g/mol
LogP7.09
Rot. Bonds6

About [2-(adamantane-1-carbonyloxymethyl)-1-tricyclo[5.2.1.02,6]decanyl]methyl adamantane-1-carboxylate

[2-(adamantane-1-carbonyloxymethyl)-1-tricyclo[5.2.1.02,6]decanyl]methyl adamantane-1-carboxylate (PubChem CID 139972206) has the molecular formula C34H48O4 and a molecular weight of 520.75 g/mol. Its IUPAC name is [2-(adamantane-1-carbonyloxymethyl)-1-tricyclo[5.2.1.02,6]decanyl]methyl adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(adamantane-1-carbonyloxymethyl)-1-tricyclo[5.2.1.02,6]decanyl]methyl adamantane-1-carboxylate
PubChem CID139972206
Molecular FormulaC34H48O4
Molecular Weight520.75 g/mol
Exact Mass520.36
IUPAC Name[2-(adamantane-1-carbonyloxymethyl)-1-tricyclo[5.2.1.02,6]decanyl]methyl adamantane-1-carboxylate
SMILESO=C(OCC12CCC(C1)C1CCCC12COC(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H48O4/c35-29(31-12-21-6-22(13-31)8-23(7-21)14-31)37-19-33-5-3-27(18-33)28-2-1-4-34(28,33)20-38-30(36)32-15-24-9-25(16-32)11-26(10-24)17-32/h21-28H,1-20H2
InChIKeyAMYRYTZWSMZCSD-UHFFFAOYSA-N
XLogP7.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.75
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(adamantane-1-carbonyloxymethyl)-1-tricyclo[5.2.1.02,6]decanyl]methyl adamantane-1-carboxylate with MolForge

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Related Compounds

[3-(adamantane-1-carbonyloxymethyl)-5,7-dimethyl-1-adamantyl]methyl adamantane-1-carboxylate
CID 4192750
[(2R)-oxiran-2-yl]methyl adamantane-1-carboxylate
CID 915609
[2-(cyclooctylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 23761708
2-[[3-[4,4-bis[(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]cyclohexyl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 166934930
[2-(2-adamantylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 7514400
[2-(carbamoylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 4534845
2-[[3-[5-(adamantane-1-carbonyloxymethyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 130410005
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] adamantane-1-carboxylate
CID 4237168
[5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-2-(1-methyl-3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-5-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate
CID 146177863
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 [2-(adamantane-1-carbonyloxymethyl)-1-tricyclo[5.2.1.02,6]decanyl]methyl adamantane-1-carboxylate?
The IUPAC name of [2-(adamantane-1-carbonyloxymethyl)-1-tricyclo[5.2.1.02,6]decanyl]methyl adamantane-1-carboxylate (CID 139972206) is [2-(adamantane-1-carbonyloxymethyl)-1-tricyclo[5.2.1.02,6]decanyl]methyl adamantane-1-carboxylate.
What is the SMILES notation for [2-(adamantane-1-carbonyloxymethyl)-1-tricyclo[5.2.1.02,6]decanyl]methyl adamantane-1-carboxylate?
The canonical SMILES for [2-(adamantane-1-carbonyloxymethyl)-1-tricyclo[5.2.1.02,6]decanyl]methyl adamantane-1-carboxylate is O=C(OCC12CCC(C1)C1CCCC12COC(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(adamantane-1-carbonyloxymethyl)-1-tricyclo[5.2.1.02,6]decanyl]methyl adamantane-1-carboxylate?
The InChIKey is AMYRYTZWSMZCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48O4/c35-29(31-12-21-6-22(13-31)8-23(7-21)14-31)37-19-33-5-3-27(18-33)28-2-1-4-34(28,33)20-38-30(36)32-15-24-9-25(16-32)11-26(10-24)17-32/h21-28H,1-20H2.
What are the key properties of [2-(adamantane-1-carbonyloxymethyl)-1-tricyclo[5.2.1.02,6]decanyl]methyl adamantane-1-carboxylate?
[2-(adamantane-1-carbonyloxymethyl)-1-tricyclo[5.2.1.02,6]decanyl]methyl adamantane-1-carboxylate has a molecular weight of 520.75 g/mol, XLogP of 7.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(adamantane-1-carbonyloxymethyl)-1-tricyclo[5.2.1.02,6]decanyl]methyl adamantane-1-carboxylate is sourced from PubChem (CID 139972206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).