3-[(1R)-1-hydroxypropyl]benzene-1,2-diol

C9H12O3 — CID 11229010

IUPAC3-[(1R)-1-hydroxypropyl]benzene-1,2-diol
SMILESCC[C@@H](O)c1cccc(O)c1O
InChIInChI=1S/C9H12O3/c1-2-7(10)6-4-3-5-8(11)9(6)12/h3-5,7,10-12H,2H2,1H3/t7-/m1/s1
InChIKeyVCTFYMKANZNZGJ-SSDOTTSWSA-N
MW168.19 g/mol
LogP1.54
Rot. Bonds2

About 3-[(1R)-1-hydroxypropyl]benzene-1,2-diol

3-[(1R)-1-hydroxypropyl]benzene-1,2-diol (PubChem CID 11229010) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-[(1R)-1-hydroxypropyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(1R)-1-hydroxypropyl]benzene-1,2-diol
PubChem CID11229010
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3-[(1R)-1-hydroxypropyl]benzene-1,2-diol
SMILESCC[C@@H](O)c1cccc(O)c1O
InChIInChI=1S/C9H12O3/c1-2-7(10)6-4-3-5-8(11)9(6)12/h3-5,7,10-12H,2H2,1H3/t7-/m1/s1
InChIKeyVCTFYMKANZNZGJ-SSDOTTSWSA-N
XLogP1.54
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,4-dihydroxypentyl)benzene-1,2-diol
CID 18798728
3-(2-hydroxypentan-3-yl)benzene-1,2-diol
CID 174450984
3-(1-phenylpropyl)benzene-1,2-diol
CID 139729676
3-(dihydroxymethyl)benzene-1,2-diol
CID 22263395
3-(1-trimethylsilylpropyl)benzene-1,2-diol
CID 174652622
6-(1-hydroxypropyl)benzene-1,2,4-triol
CID 87461944
(1R)-1-naphthalen-1-ylpropan-1-ol
CID 10877844
3-(4-hydroxyhex-5-en-3-yl)benzene-1,2-diol
CID 174741450
2-(2,3-dihydroxyphenyl)butanoic acid
CID 19428811
(1R)-1-(2-methylphenyl)propan-1-ol
CID 10964682
1-(2-sulfanylphenyl)propan-1-ol
CID 173402717
1-(2-fluoro-3-methylphenyl)propan-1-ol
CID 115787793

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-hydroxypropyl]benzene-1,2-diol?
The IUPAC name of 3-[(1R)-1-hydroxypropyl]benzene-1,2-diol (CID 11229010) is 3-[(1R)-1-hydroxypropyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(1R)-1-hydroxypropyl]benzene-1,2-diol?
The canonical SMILES for 3-[(1R)-1-hydroxypropyl]benzene-1,2-diol is CC[C@@H](O)c1cccc(O)c1O.
What is the InChIKey of 3-[(1R)-1-hydroxypropyl]benzene-1,2-diol?
The InChIKey is VCTFYMKANZNZGJ-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-7(10)6-4-3-5-8(11)9(6)12/h3-5,7,10-12H,2H2,1H3/t7-/m1/s1.
What are the key properties of 3-[(1R)-1-hydroxypropyl]benzene-1,2-diol?
3-[(1R)-1-hydroxypropyl]benzene-1,2-diol has a molecular weight of 168.19 g/mol, XLogP of 1.54, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-hydroxypropyl]benzene-1,2-diol is sourced from PubChem (CID 11229010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).