[4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] (3S)-3-hydroxybutanoate

C24H22O9 — CID 10049607

IUPAC[4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] (3S)-3-hydroxybutanoate
SMILESCC(=O)Oc1c(O)c(-c2ccc(O)cc2)c(OC(=O)C[C@H](C)O)c(O)c1-c1ccc(O)cc1
InChIInChI=1S/C24H22O9/c1-12(25)11-18(29)33-24-20(15-5-9-17(28)10-6-15)21(30)23(32-13(2)26)19(22(24)31)14-3-7-16(27)8-4-14/h3-10,12,25,27-28,30-31H,11H2,1-2H3/t12-/m0/s1
InChIKeyTUDASCLVGVCARU-LBPRGKRZSA-N
MW454.43 g/mol
LogP3.44
Rot. Bonds6

About [4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] (3S)-3-hydroxybutanoate

[4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] (3S)-3-hydroxybutanoate (PubChem CID 10049607) has the molecular formula C24H22O9 and a molecular weight of 454.43 g/mol. Its IUPAC name is [4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] (3S)-3-hydroxybutanoate.

Molecular Properties

Compound Name[4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] (3S)-3-hydroxybutanoate
PubChem CID10049607
Molecular FormulaC24H22O9
Molecular Weight454.43 g/mol
Exact Mass454.13
IUPAC Name[4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] (3S)-3-hydroxybutanoate
SMILESCC(=O)Oc1c(O)c(-c2ccc(O)cc2)c(OC(=O)C[C@H](C)O)c(O)c1-c1ccc(O)cc1
InChIInChI=1S/C24H22O9/c1-12(25)11-18(29)33-24-20(15-5-9-17(28)10-6-15)21(30)23(32-13(2)26)19(22(24)31)14-3-7-16(27)8-4-14/h3-10,12,25,27-28,30-31H,11H2,1-2H3/t12-/m0/s1
InChIKeyTUDASCLVGVCARU-LBPRGKRZSA-N
XLogP3.44
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 53.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] (3S)-3-hydroxybutanoate?
The IUPAC name of [4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] (3S)-3-hydroxybutanoate (CID 10049607) is [4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] (3S)-3-hydroxybutanoate.
What is the SMILES notation for [4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] (3S)-3-hydroxybutanoate?
The canonical SMILES for [4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] (3S)-3-hydroxybutanoate is CC(=O)Oc1c(O)c(-c2ccc(O)cc2)c(OC(=O)C[C@H](C)O)c(O)c1-c1ccc(O)cc1.
What is the InChIKey of [4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] (3S)-3-hydroxybutanoate?
The InChIKey is TUDASCLVGVCARU-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H22O9/c1-12(25)11-18(29)33-24-20(15-5-9-17(28)10-6-15)21(30)23(32-13(2)26)19(22(24)31)14-3-7-16(27)8-4-14/h3-10,12,25,27-28,30-31H,11H2,1-2H3/t12-/m0/s1.
What are the key properties of [4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] (3S)-3-hydroxybutanoate?
[4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] (3S)-3-hydroxybutanoate has a molecular weight of 454.43 g/mol, XLogP of 3.44, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] (3S)-3-hydroxybutanoate is sourced from PubChem (CID 10049607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).