[(2R,8S)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl] acetate

C22H36O5 — CID 163094478

IUPAC[(2R,8S)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl] acetate
SMILESCCCCC[C@H](O)CCCCC[C@H](Cc1cc(O)cc(OC)c1)OC(C)=O
InChIInChI=1S/C22H36O5/c1-4-5-7-10-19(24)11-8-6-9-12-21(27-17(2)23)14-18-13-20(25)16-22(15-18)26-3/h13,15-16,19,21,24-25H,4-12,14H2,1-3H3/t19-,21+/m0/s1
InChIKeyZRBHQPSMRLKWPU-PZJWPPBQSA-N
MW380.53 g/mol
LogP4.77
Rot. Bonds14

About [(2R,8S)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl] acetate

[(2R,8S)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl] acetate (PubChem CID 163094478) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is [(2R,8S)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,8S)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl] acetate
PubChem CID163094478
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name[(2R,8S)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl] acetate
SMILESCCCCC[C@H](O)CCCCC[C@H](Cc1cc(O)cc(OC)c1)OC(C)=O
InChIInChI=1S/C22H36O5/c1-4-5-7-10-19(24)11-8-6-9-12-21(27-17(2)23)14-18-13-20(25)16-22(15-18)26-3/h13,15-16,19,21,24-25H,4-12,14H2,1-3H3/t19-,21+/m0/s1
InChIKeyZRBHQPSMRLKWPU-PZJWPPBQSA-N
XLogP4.77
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(3,5-dihydroxyphenyl)-11-hydroxytridecan-2-yl] acetate
CID 73074956
[3-(2-acetyloxy-8-oxotridecyl)-5-methoxyphenyl] acetate
CID 71347989
[3-hydroxy-5-[(2R)-2-hydroxytetradecyl]phenyl] acetate
CID 102163921
[3-acetyloxy-5-[(2R,8R)-2,8-diacetyloxytridecyl]phenyl] acetate
CID 162845507
[1-(3,5-dihydroxyphenyl)-7-hydroxy-8-oxotridecan-2-yl] acetate
CID 10667487
acetic acid;1-(2,5-dihydroxy-3-methoxyphenyl)pentadecan-2-yl acetate
CID 71369465
5-(2-hydroxyheptadecyl)benzene-1,3-diol
CID 15775325
3-butyl-5-methoxyphenol
CID 12836529
(2R)-2-amino-3-(3-hydroxy-5-methoxyphenyl)propanoic acid
CID 39869075
[(3S)-nonan-3-yl] acetate
CID 76967958
[1-[(3-methoxyphenyl)methylamino]-1-oxononan-4-yl] acetate
CID 70380566
[(2R)-1-(2-formyl-3,6-dihydroxy-5-methoxyphenyl)tridecan-2-yl] acetate
CID 44606855

Frequently Asked Questions

What is the IUPAC name of [(2R,8S)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl] acetate?
The IUPAC name of [(2R,8S)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl] acetate (CID 163094478) is [(2R,8S)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl] acetate.
What is the SMILES notation for [(2R,8S)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl] acetate?
The canonical SMILES for [(2R,8S)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl] acetate is CCCCC[C@H](O)CCCCC[C@H](Cc1cc(O)cc(OC)c1)OC(C)=O.
What is the InChIKey of [(2R,8S)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl] acetate?
The InChIKey is ZRBHQPSMRLKWPU-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H36O5/c1-4-5-7-10-19(24)11-8-6-9-12-21(27-17(2)23)14-18-13-20(25)16-22(15-18)26-3/h13,15-16,19,21,24-25H,4-12,14H2,1-3H3/t19-,21+/m0/s1.
What are the key properties of [(2R,8S)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl] acetate?
[(2R,8S)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl] acetate has a molecular weight of 380.53 g/mol, XLogP of 4.77, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,8S)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl] acetate is sourced from PubChem (CID 163094478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).