5-[(2S)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]benzene-1,2,3-triol

C15H16O7 — CID 101127474

IUPAC5-[(2S)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]benzene-1,2,3-triol
SMILESOc1cc(O)c(C[C@@H](O)Cc2cc(O)c(O)c(O)c2)c(O)c1
InChIInChI=1S/C15H16O7/c16-8(1-7-2-13(20)15(22)14(21)3-7)4-10-11(18)5-9(17)6-12(10)19/h2-3,5-6,8,16-22H,1,4H2/t8-/m0/s1
InChIKeyIOMNRWRTECGFQZ-QMMMGPOBSA-N
MW308.29 g/mol
LogP1.07
Rot. Bonds4

About 5-[(2S)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]benzene-1,2,3-triol

5-[(2S)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]benzene-1,2,3-triol (PubChem CID 101127474) has the molecular formula C15H16O7 and a molecular weight of 308.29 g/mol. Its IUPAC name is 5-[(2S)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name5-[(2S)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]benzene-1,2,3-triol
PubChem CID101127474
Molecular FormulaC15H16O7
Molecular Weight308.29 g/mol
Exact Mass308.09
IUPAC Name5-[(2S)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]benzene-1,2,3-triol
SMILESOc1cc(O)c(C[C@@H](O)Cc2cc(O)c(O)c(O)c2)c(O)c1
InChIInChI=1S/C15H16O7/c16-8(1-7-2-13(20)15(22)14(21)3-7)4-10-11(18)5-9(17)6-12(10)19/h2-3,5-6,8,16-22H,1,4H2/t8-/m0/s1
InChIKeyIOMNRWRTECGFQZ-QMMMGPOBSA-N
XLogP1.07
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.29
LogP ≤ 51.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]benzene-1,2,3-triol?
The IUPAC name of 5-[(2S)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]benzene-1,2,3-triol (CID 101127474) is 5-[(2S)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]benzene-1,2,3-triol.
What is the SMILES notation for 5-[(2S)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]benzene-1,2,3-triol?
The canonical SMILES for 5-[(2S)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]benzene-1,2,3-triol is Oc1cc(O)c(C[C@@H](O)Cc2cc(O)c(O)c(O)c2)c(O)c1.
What is the InChIKey of 5-[(2S)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]benzene-1,2,3-triol?
The InChIKey is IOMNRWRTECGFQZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H16O7/c16-8(1-7-2-13(20)15(22)14(21)3-7)4-10-11(18)5-9(17)6-12(10)19/h2-3,5-6,8,16-22H,1,4H2/t8-/m0/s1.
What are the key properties of 5-[(2S)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]benzene-1,2,3-triol?
5-[(2S)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]benzene-1,2,3-triol has a molecular weight of 308.29 g/mol, XLogP of 1.07, 4 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]benzene-1,2,3-triol is sourced from PubChem (CID 101127474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).