[(3S)-3-(2-hydroxypropan-2-yloxy)-5-[(4-methoxyphenyl)methoxy]pentyl] 2,2-dimethylpropanoate

C21H34O6 — CID 126636545

IUPAC[(3S)-3-(2-hydroxypropan-2-yloxy)-5-[(4-methoxyphenyl)methoxy]pentyl] 2,2-dimethylpropanoate
SMILESCOc1ccc(COCC[C@@H](CCOC(=O)C(C)(C)C)OC(C)(C)O)cc1
InChIInChI=1S/C21H34O6/c1-20(2,3)19(22)26-14-12-18(27-21(4,5)23)11-13-25-15-16-7-9-17(24-6)10-8-16/h7-10,18,23H,11-15H2,1-6H3/t18-/m0/s1
InChIKeyNRPPLACDMPRFDX-SFHVURJKSA-N
MW382.50 g/mol
LogP3.69
Rot. Bonds11

About [(3S)-3-(2-hydroxypropan-2-yloxy)-5-[(4-methoxyphenyl)methoxy]pentyl] 2,2-dimethylpropanoate

[(3S)-3-(2-hydroxypropan-2-yloxy)-5-[(4-methoxyphenyl)methoxy]pentyl] 2,2-dimethylpropanoate (PubChem CID 126636545) has the molecular formula C21H34O6 and a molecular weight of 382.50 g/mol. Its IUPAC name is [(3S)-3-(2-hydroxypropan-2-yloxy)-5-[(4-methoxyphenyl)methoxy]pentyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S)-3-(2-hydroxypropan-2-yloxy)-5-[(4-methoxyphenyl)methoxy]pentyl] 2,2-dimethylpropanoate
PubChem CID126636545
Molecular FormulaC21H34O6
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Name[(3S)-3-(2-hydroxypropan-2-yloxy)-5-[(4-methoxyphenyl)methoxy]pentyl] 2,2-dimethylpropanoate
SMILESCOc1ccc(COCC[C@@H](CCOC(=O)C(C)(C)C)OC(C)(C)O)cc1
InChIInChI=1S/C21H34O6/c1-20(2,3)19(22)26-14-12-18(27-21(4,5)23)11-13-25-15-16-7-9-17(24-6)10-8-16/h7-10,18,23H,11-15H2,1-6H3/t18-/m0/s1
InChIKeyNRPPLACDMPRFDX-SFHVURJKSA-N
XLogP3.69
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[3-[(4-methoxyphenyl)methoxy]propyl]propanedioate
CID 155933233
(3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol
CID 10894444
[3-hydroxy-5-[(4-methoxyphenyl)methylsulfanyl]pentyl] 2,2-dimethylpropanoate
CID 578005
[(2R)-2-[(4-methoxyphenyl)methoxy]-4-oxobutyl] 2,2-dimethylpropanoate
CID 11077714
(3S)-5-[(4-methoxyphenyl)methoxy]pent-1-yn-3-ol
CID 10878674
bis[(4-methoxyphenyl)methyl] 2,2-dihydroxypropanedioate
CID 19075817
1,4-bis[(4-methoxyphenyl)methoxy]butan-2-ol
CID 14814213
(2R)-4-[(4-methoxyphenyl)methoxy]butane-1,2-diol
CID 44629947
methyl 3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylidenepentanoate
CID 11550899
3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]pentanal
CID 20725796
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
(4-methoxyphenyl)methyl 3-amino-2-hydroxy-2-methylpropanoate
CID 66172841

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(2-hydroxypropan-2-yloxy)-5-[(4-methoxyphenyl)methoxy]pentyl] 2,2-dimethylpropanoate?
The IUPAC name of [(3S)-3-(2-hydroxypropan-2-yloxy)-5-[(4-methoxyphenyl)methoxy]pentyl] 2,2-dimethylpropanoate (CID 126636545) is [(3S)-3-(2-hydroxypropan-2-yloxy)-5-[(4-methoxyphenyl)methoxy]pentyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S)-3-(2-hydroxypropan-2-yloxy)-5-[(4-methoxyphenyl)methoxy]pentyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3S)-3-(2-hydroxypropan-2-yloxy)-5-[(4-methoxyphenyl)methoxy]pentyl] 2,2-dimethylpropanoate is COc1ccc(COCC[C@@H](CCOC(=O)C(C)(C)C)OC(C)(C)O)cc1.
What is the InChIKey of [(3S)-3-(2-hydroxypropan-2-yloxy)-5-[(4-methoxyphenyl)methoxy]pentyl] 2,2-dimethylpropanoate?
The InChIKey is NRPPLACDMPRFDX-SFHVURJKSA-N. The full InChI is InChI=1S/C21H34O6/c1-20(2,3)19(22)26-14-12-18(27-21(4,5)23)11-13-25-15-16-7-9-17(24-6)10-8-16/h7-10,18,23H,11-15H2,1-6H3/t18-/m0/s1.
What are the key properties of [(3S)-3-(2-hydroxypropan-2-yloxy)-5-[(4-methoxyphenyl)methoxy]pentyl] 2,2-dimethylpropanoate?
[(3S)-3-(2-hydroxypropan-2-yloxy)-5-[(4-methoxyphenyl)methoxy]pentyl] 2,2-dimethylpropanoate has a molecular weight of 382.50 g/mol, XLogP of 3.69, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(2-hydroxypropan-2-yloxy)-5-[(4-methoxyphenyl)methoxy]pentyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 126636545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).