4-[(1S)-2-hydroxy-1-methoxyethyl]benzene-1,2-diol

C9H12O4 — CID 86333779

IUPAC4-[(1S)-2-hydroxy-1-methoxyethyl]benzene-1,2-diol
SMILESCO[C@H](CO)c1ccc(O)c(O)c1
InChIInChI=1S/C9H12O4/c1-13-9(5-10)6-2-3-7(11)8(12)4-6/h2-4,9-12H,5H2,1H3/t9-/m1/s1
InChIKeyYWTLCGMGZCXRMS-SECBINFHSA-N
MW184.19 g/mol
LogP0.78
Rot. Bonds3

About 4-[(1S)-2-hydroxy-1-methoxyethyl]benzene-1,2-diol

4-[(1S)-2-hydroxy-1-methoxyethyl]benzene-1,2-diol (PubChem CID 86333779) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 4-[(1S)-2-hydroxy-1-methoxyethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(1S)-2-hydroxy-1-methoxyethyl]benzene-1,2-diol
PubChem CID86333779
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name4-[(1S)-2-hydroxy-1-methoxyethyl]benzene-1,2-diol
SMILESCO[C@H](CO)c1ccc(O)c(O)c1
InChIInChI=1S/C9H12O4/c1-13-9(5-10)6-2-3-7(11)8(12)4-6/h2-4,9-12H,5H2,1H3/t9-/m1/s1
InChIKeyYWTLCGMGZCXRMS-SECBINFHSA-N
XLogP0.78
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-[(1S)-2-hydroxy-1-methoxyethyl]benzene-1,2-diol?
The IUPAC name of 4-[(1S)-2-hydroxy-1-methoxyethyl]benzene-1,2-diol (CID 86333779) is 4-[(1S)-2-hydroxy-1-methoxyethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(1S)-2-hydroxy-1-methoxyethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(1S)-2-hydroxy-1-methoxyethyl]benzene-1,2-diol is CO[C@H](CO)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(1S)-2-hydroxy-1-methoxyethyl]benzene-1,2-diol?
The InChIKey is YWTLCGMGZCXRMS-SECBINFHSA-N. The full InChI is InChI=1S/C9H12O4/c1-13-9(5-10)6-2-3-7(11)8(12)4-6/h2-4,9-12H,5H2,1H3/t9-/m1/s1.
What are the key properties of 4-[(1S)-2-hydroxy-1-methoxyethyl]benzene-1,2-diol?
4-[(1S)-2-hydroxy-1-methoxyethyl]benzene-1,2-diol has a molecular weight of 184.19 g/mol, XLogP of 0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-hydroxy-1-methoxyethyl]benzene-1,2-diol is sourced from PubChem (CID 86333779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).