1-adamantyl 3-(2-hydroxyethoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C23H36O4 — CID 59119077

IUPAC1-adamantyl 3-(2-hydroxyethoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C(C)C2CC1C(COCCO)C2C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H36O4/c1-13-14(2)19-8-18(13)20(12-26-4-3-24)21(19)22(25)27-23-9-15-5-16(10-23)7-17(6-15)11-23/h13-21,24H,3-12H2,1-2H3
InChIKeySDMNADLREQQDKT-UHFFFAOYSA-N
MW376.54 g/mol
LogP3.66
Rot. Bonds6

About 1-adamantyl 3-(2-hydroxyethoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

1-adamantyl 3-(2-hydroxyethoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59119077) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 1-adamantyl 3-(2-hydroxyethoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name1-adamantyl 3-(2-hydroxyethoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID59119077
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name1-adamantyl 3-(2-hydroxyethoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C(C)C2CC1C(COCCO)C2C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H36O4/c1-13-14(2)19-8-18(13)20(12-26-4-3-24)21(19)22(25)27-23-9-15-5-16(10-23)7-17(6-15)11-23/h13-21,24H,3-12H2,1-2H3
InChIKeySDMNADLREQQDKT-UHFFFAOYSA-N
XLogP3.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-O-(1-adamantyl) 2-O-(2-ethoxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 23550659
1-adamantyl prop-2-enoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 175435402
oxiran-2-ylmethyl 3-(hydroxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 122645200
sodium;1-adamantyl acetate;hydride
CID 174617949
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
bis(1-adamantyl) 4-(methylcarbamoyl)-5-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]cyclopentane-1,3-dicarboxylate
CID 54572225
4-O-ethyl 5-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
CID 54125944
bis(1-adamantyl) 3-oxopentanedioate
CID 101111352
1-adamantyl 2-aminoprop-2-enoate
CID 159464561
bis(1-adamantyl) 2,4-dimethyl-3-oxopentanedioate
CID 10972269
1-adamantyl amino carbonate
CID 69008372
1-adamantyl 2,2-difluoroacetate
CID 58225853

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 3-(2-hydroxyethoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 1-adamantyl 3-(2-hydroxyethoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 59119077) is 1-adamantyl 3-(2-hydroxyethoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 1-adamantyl 3-(2-hydroxyethoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 1-adamantyl 3-(2-hydroxyethoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C(C)C2CC1C(COCCO)C2C(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl 3-(2-hydroxyethoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is SDMNADLREQQDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-13-14(2)19-8-18(13)20(12-26-4-3-24)21(19)22(25)27-23-9-15-5-16(10-23)7-17(6-15)11-23/h13-21,24H,3-12H2,1-2H3.
What are the key properties of 1-adamantyl 3-(2-hydroxyethoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
1-adamantyl 3-(2-hydroxyethoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 376.54 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 3-(2-hydroxyethoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59119077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).