(6-phenoxyoxan-2-yl)methyl 3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]adamantane-1-carboxylate

C32H44O7 — CID 140651079

IUPAC(6-phenoxyoxan-2-yl)methyl 3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]adamantane-1-carboxylate
SMILESCCC1(OC(=O)COC23CC4CC(C2)CC(C(=O)OCC2CCCC(Oc5ccccc5)O2)(C4)C3)CCCC1
InChIInChI=1S/C32H44O7/c1-2-31(13-6-7-14-31)39-27(33)21-36-32-18-23-15-24(19-32)17-30(16-23,22-32)29(34)35-20-26-11-8-12-28(38-26)37-25-9-4-3-5-10-25/h3-5,9-10,23-24,26,28H,2,6-8,11-22H2,1H3
InChIKeyPITGNRKXOUHELN-UHFFFAOYSA-N
MW540.70 g/mol
LogP6.13
Rot. Bonds10

About (6-phenoxyoxan-2-yl)methyl 3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]adamantane-1-carboxylate

(6-phenoxyoxan-2-yl)methyl 3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]adamantane-1-carboxylate (PubChem CID 140651079) has the molecular formula C32H44O7 and a molecular weight of 540.70 g/mol. Its IUPAC name is (6-phenoxyoxan-2-yl)methyl 3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]adamantane-1-carboxylate.

Molecular Properties

Compound Name(6-phenoxyoxan-2-yl)methyl 3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]adamantane-1-carboxylate
PubChem CID140651079
Molecular FormulaC32H44O7
Molecular Weight540.70 g/mol
Exact Mass540.31
IUPAC Name(6-phenoxyoxan-2-yl)methyl 3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]adamantane-1-carboxylate
SMILESCCC1(OC(=O)COC23CC4CC(C2)CC(C(=O)OCC2CCCC(Oc5ccccc5)O2)(C4)C3)CCCC1
InChIInChI=1S/C32H44O7/c1-2-31(13-6-7-14-31)39-27(33)21-36-32-18-23-15-24(19-32)17-30(16-23,22-32)29(34)35-20-26-11-8-12-28(38-26)37-25-9-4-3-5-10-25/h3-5,9-10,23-24,26,28H,2,6-8,11-22H2,1H3
InChIKeyPITGNRKXOUHELN-UHFFFAOYSA-N
XLogP6.13
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6-phenoxyoxan-2-yl)methyl 3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]adamantane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-1-adamantyl] 2-methylpropanoate
CID 159745081
[6-[4-[5,5,5-trifluoro-2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]oxan-2-yl]methyl adamantane-1-carboxylate
CID 90369637
2,2-difluoropropyl 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate
CID 58264790
[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate
CID 58264812
[4-[2-[[3-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602076
[3,5-dihydroxy-7-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5,7-dihydroxy-1-adamantyl] 2,2-difluoropropanoate;[3-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-5-hydroxy-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;tetrakis(triphenylsulfanium)
CID 158296279
2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate
CID 154598364
methoxymethyl 3-acetyloxyadamantane-1-carboxylate
CID 118344723
[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22978988
(2-amino-2-oxoethyl) (5S,7S)-3-phenyladamantane-1-carboxylate
CID 98406265
[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyadamantane-1-carboxylate
CID 89027582
[4-[2-(2-adamantyloxy)-2-oxoethoxy]-2-methylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 158176776

Frequently Asked Questions

What is the IUPAC name of (6-phenoxyoxan-2-yl)methyl 3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]adamantane-1-carboxylate?
The IUPAC name of (6-phenoxyoxan-2-yl)methyl 3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]adamantane-1-carboxylate (CID 140651079) is (6-phenoxyoxan-2-yl)methyl 3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]adamantane-1-carboxylate.
What is the SMILES notation for (6-phenoxyoxan-2-yl)methyl 3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]adamantane-1-carboxylate?
The canonical SMILES for (6-phenoxyoxan-2-yl)methyl 3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]adamantane-1-carboxylate is CCC1(OC(=O)COC23CC4CC(C2)CC(C(=O)OCC2CCCC(Oc5ccccc5)O2)(C4)C3)CCCC1.
What is the InChIKey of (6-phenoxyoxan-2-yl)methyl 3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]adamantane-1-carboxylate?
The InChIKey is PITGNRKXOUHELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O7/c1-2-31(13-6-7-14-31)39-27(33)21-36-32-18-23-15-24(19-32)17-30(16-23,22-32)29(34)35-20-26-11-8-12-28(38-26)37-25-9-4-3-5-10-25/h3-5,9-10,23-24,26,28H,2,6-8,11-22H2,1H3.
What are the key properties of (6-phenoxyoxan-2-yl)methyl 3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]adamantane-1-carboxylate?
(6-phenoxyoxan-2-yl)methyl 3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]adamantane-1-carboxylate has a molecular weight of 540.70 g/mol, XLogP of 6.13, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-phenoxyoxan-2-yl)methyl 3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]adamantane-1-carboxylate is sourced from PubChem (CID 140651079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).