[(2R)-1-(2-formyl-3,6-dihydroxy-5-methoxyphenyl)tridecan-2-yl] acetate

C23H36O6 — CID 44606855

IUPAC[(2R)-1-(2-formyl-3,6-dihydroxy-5-methoxyphenyl)tridecan-2-yl] acetate
SMILESCCCCCCCCCCC[C@H](Cc1c(O)c(OC)cc(O)c1C=O)OC(C)=O
InChIInChI=1S/C23H36O6/c1-4-5-6-7-8-9-10-11-12-13-18(29-17(2)25)14-19-20(16-24)21(26)15-22(28-3)23(19)27/h15-16,18,26-27H,4-14H2,1-3H3/t18-/m1/s1
InChIKeyYGCZLNCYLTXJRW-GOSISDBHSA-N
MW408.54 g/mol
LogP5.31
Rot. Bonds15

About [(2R)-1-(2-formyl-3,6-dihydroxy-5-methoxyphenyl)tridecan-2-yl] acetate

[(2R)-1-(2-formyl-3,6-dihydroxy-5-methoxyphenyl)tridecan-2-yl] acetate (PubChem CID 44606855) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is [(2R)-1-(2-formyl-3,6-dihydroxy-5-methoxyphenyl)tridecan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-(2-formyl-3,6-dihydroxy-5-methoxyphenyl)tridecan-2-yl] acetate
PubChem CID44606855
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Name[(2R)-1-(2-formyl-3,6-dihydroxy-5-methoxyphenyl)tridecan-2-yl] acetate
SMILESCCCCCCCCCCC[C@H](Cc1c(O)c(OC)cc(O)c1C=O)OC(C)=O
InChIInChI=1S/C23H36O6/c1-4-5-6-7-8-9-10-11-12-13-18(29-17(2)25)14-19-20(16-24)21(26)15-22(28-3)23(19)27/h15-16,18,26-27H,4-14H2,1-3H3/t18-/m1/s1
InChIKeyYGCZLNCYLTXJRW-GOSISDBHSA-N
XLogP5.31
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;1-(2,5-dihydroxy-3-methoxyphenyl)pentadecan-2-yl acetate
CID 71369465
icosan-9-yl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 141227838
[(2R,8S)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl] acetate
CID 163094478
[(3S)-1-oxotetradecan-3-yl] acetate
CID 118532907
[(3S)-nonan-3-yl] acetate
CID 76967958
[3-acetyloxy-5-[(2R,8R)-2,8-diacetyloxytridecyl]phenyl] acetate
CID 162845507
[(2S)-1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate
CID 154496180
[1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)phenyl]-3-oxodecan-5-yl] acetate
CID 163097670
[3-(2-acetyloxy-8-oxotridecyl)-5-methoxyphenyl] acetate
CID 71347989
methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate
CID 159123511
3,6-dihydroxy-2,4-dimethoxybenzaldehyde
CID 24879948
[(4R)-1-iodopentadecan-4-yl] acetate
CID 10386040

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-formyl-3,6-dihydroxy-5-methoxyphenyl)tridecan-2-yl] acetate?
The IUPAC name of [(2R)-1-(2-formyl-3,6-dihydroxy-5-methoxyphenyl)tridecan-2-yl] acetate (CID 44606855) is [(2R)-1-(2-formyl-3,6-dihydroxy-5-methoxyphenyl)tridecan-2-yl] acetate.
What is the SMILES notation for [(2R)-1-(2-formyl-3,6-dihydroxy-5-methoxyphenyl)tridecan-2-yl] acetate?
The canonical SMILES for [(2R)-1-(2-formyl-3,6-dihydroxy-5-methoxyphenyl)tridecan-2-yl] acetate is CCCCCCCCCCC[C@H](Cc1c(O)c(OC)cc(O)c1C=O)OC(C)=O.
What is the InChIKey of [(2R)-1-(2-formyl-3,6-dihydroxy-5-methoxyphenyl)tridecan-2-yl] acetate?
The InChIKey is YGCZLNCYLTXJRW-GOSISDBHSA-N. The full InChI is InChI=1S/C23H36O6/c1-4-5-6-7-8-9-10-11-12-13-18(29-17(2)25)14-19-20(16-24)21(26)15-22(28-3)23(19)27/h15-16,18,26-27H,4-14H2,1-3H3/t18-/m1/s1.
What are the key properties of [(2R)-1-(2-formyl-3,6-dihydroxy-5-methoxyphenyl)tridecan-2-yl] acetate?
[(2R)-1-(2-formyl-3,6-dihydroxy-5-methoxyphenyl)tridecan-2-yl] acetate has a molecular weight of 408.54 g/mol, XLogP of 5.31, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-formyl-3,6-dihydroxy-5-methoxyphenyl)tridecan-2-yl] acetate is sourced from PubChem (CID 44606855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).