2-methoxyethyl 2-[1-(2,6-dimethoxybenzoyl)cyclopentyl]-2-phosphorosopropaneperoxoate

C20H27O8P — CID 87923354

IUPAC2-methoxyethyl 2-[1-(2,6-dimethoxybenzoyl)cyclopentyl]-2-phosphorosopropaneperoxoate
SMILESCOCCOOC(=O)C(C)(P=O)C1(C(=O)c2c(OC)cccc2OC)CCCC1
InChIInChI=1S/C20H27O8P/c1-19(29-23,18(22)28-27-13-12-24-2)20(10-5-6-11-20)17(21)16-14(25-3)8-7-9-15(16)26-4/h7-9H,5-6,10-13H2,1-4H3
InChIKeyTUTCWFVTMPXBLN-UHFFFAOYSA-N
MW426.40 g/mol
LogP3.62
Rot. Bonds11

About 2-methoxyethyl 2-[1-(2,6-dimethoxybenzoyl)cyclopentyl]-2-phosphorosopropaneperoxoate

2-methoxyethyl 2-[1-(2,6-dimethoxybenzoyl)cyclopentyl]-2-phosphorosopropaneperoxoate (PubChem CID 87923354) has the molecular formula C20H27O8P and a molecular weight of 426.40 g/mol. Its IUPAC name is 2-methoxyethyl 2-[1-(2,6-dimethoxybenzoyl)cyclopentyl]-2-phosphorosopropaneperoxoate.

Molecular Properties

Compound Name2-methoxyethyl 2-[1-(2,6-dimethoxybenzoyl)cyclopentyl]-2-phosphorosopropaneperoxoate
PubChem CID87923354
Molecular FormulaC20H27O8P
Molecular Weight426.40 g/mol
Exact Mass426.14
IUPAC Name2-methoxyethyl 2-[1-(2,6-dimethoxybenzoyl)cyclopentyl]-2-phosphorosopropaneperoxoate
SMILESCOCCOOC(=O)C(C)(P=O)C1(C(=O)c2c(OC)cccc2OC)CCCC1
InChIInChI=1S/C20H27O8P/c1-19(29-23,18(22)28-27-13-12-24-2)20(10-5-6-11-20)17(21)16-14(25-3)8-7-9-15(16)26-4/h7-9H,5-6,10-13H2,1-4H3
InChIKeyTUTCWFVTMPXBLN-UHFFFAOYSA-N
XLogP3.62
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 3-(2,6-dimethoxybenzoyl)-2,4-dimethyl-2-phosphorosopentaneperoxoate
CID 87923377
(2,6-dimethoxyphenyl)-(1-ethylcyclopentyl)methanone
CID 115813399
(2,6-dimethoxyphenyl)-(1-ethoxycyclohexyl)methanone
CID 116810109
(1-aminocyclopropyl)-(2,6-dimethoxyphenyl)methanone
CID 116811529
[2-(2,6-dimethoxybenzoyl)-2-phosphorosocyclohexyl]-(2,6-dimethoxyphenyl)methanone
CID 66688043
butan-2-yl-[1-(2,6-dimethoxybenzoyl)cyclopentyl]-oxophosphanium
CID 173194976
N-[1-(aminomethyl)cyclopentyl]-2,6-dimethoxybenzamide
CID 63755237
[1-(2,6-dichlorobenzoyl)cyclohexyl]-(2,6-dimethoxybenzoyl)-oxophosphanium
CID 173195007
1-(2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 23151680
1-(2-methoxyphenoxy)cyclopentane-1-carboxylic acid
CID 82129517
N-[1-(chloromethyl)cyclohexyl]-2,6-dimethoxybenzamide
CID 114303510
2-benzyl-1,3-bis(2,6-dimethoxyphenyl)-2-phosphorosopropane-1,3-dione
CID 66688062

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[1-(2,6-dimethoxybenzoyl)cyclopentyl]-2-phosphorosopropaneperoxoate?
The IUPAC name of 2-methoxyethyl 2-[1-(2,6-dimethoxybenzoyl)cyclopentyl]-2-phosphorosopropaneperoxoate (CID 87923354) is 2-methoxyethyl 2-[1-(2,6-dimethoxybenzoyl)cyclopentyl]-2-phosphorosopropaneperoxoate.
What is the SMILES notation for 2-methoxyethyl 2-[1-(2,6-dimethoxybenzoyl)cyclopentyl]-2-phosphorosopropaneperoxoate?
The canonical SMILES for 2-methoxyethyl 2-[1-(2,6-dimethoxybenzoyl)cyclopentyl]-2-phosphorosopropaneperoxoate is COCCOOC(=O)C(C)(P=O)C1(C(=O)c2c(OC)cccc2OC)CCCC1.
What is the InChIKey of 2-methoxyethyl 2-[1-(2,6-dimethoxybenzoyl)cyclopentyl]-2-phosphorosopropaneperoxoate?
The InChIKey is TUTCWFVTMPXBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27O8P/c1-19(29-23,18(22)28-27-13-12-24-2)20(10-5-6-11-20)17(21)16-14(25-3)8-7-9-15(16)26-4/h7-9H,5-6,10-13H2,1-4H3.
What are the key properties of 2-methoxyethyl 2-[1-(2,6-dimethoxybenzoyl)cyclopentyl]-2-phosphorosopropaneperoxoate?
2-methoxyethyl 2-[1-(2,6-dimethoxybenzoyl)cyclopentyl]-2-phosphorosopropaneperoxoate has a molecular weight of 426.40 g/mol, XLogP of 3.62, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[1-(2,6-dimethoxybenzoyl)cyclopentyl]-2-phosphorosopropaneperoxoate is sourced from PubChem (CID 87923354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).