2-[(3S)-1-[(2R)-oxiran-2-yl]pentan-3-yl]benzene-1,4-diol

C13H18O3 — CID 71453277

IUPAC2-[(3S)-1-[(2R)-oxiran-2-yl]pentan-3-yl]benzene-1,4-diol
SMILESCC[C@@H](CC[C@@H]1CO1)c1cc(O)ccc1O
InChIInChI=1S/C13H18O3/c1-2-9(3-5-11-8-16-11)12-7-10(14)4-6-13(12)15/h4,6-7,9,11,14-15H,2-3,5,8H2,1H3/t9-,11+/m0/s1
InChIKeyHUHPNANFXCZDTD-GXSJLCMTSA-N
MW222.28 g/mol
LogP2.77
Rot. Bonds5

About 2-[(3S)-1-[(2R)-oxiran-2-yl]pentan-3-yl]benzene-1,4-diol

2-[(3S)-1-[(2R)-oxiran-2-yl]pentan-3-yl]benzene-1,4-diol (PubChem CID 71453277) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-[(3S)-1-[(2R)-oxiran-2-yl]pentan-3-yl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(3S)-1-[(2R)-oxiran-2-yl]pentan-3-yl]benzene-1,4-diol
PubChem CID71453277
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-[(3S)-1-[(2R)-oxiran-2-yl]pentan-3-yl]benzene-1,4-diol
SMILESCC[C@@H](CC[C@@H]1CO1)c1cc(O)ccc1O
InChIInChI=1S/C13H18O3/c1-2-9(3-5-11-8-16-11)12-7-10(14)4-6-13(12)15/h4,6-7,9,11,14-15H,2-3,5,8H2,1H3/t9-,11+/m0/s1
InChIKeyHUHPNANFXCZDTD-GXSJLCMTSA-N
XLogP2.77
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[(3S)-1-[(2R)-oxiran-2-yl]pentan-3-yl]benzene-1,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-octadecan-3-ylbenzene-1,4-diol
CID 101149425
2-[1-(2,5-dihydroxyphenyl)propyl]benzene-1,4-diol
CID 56611171
2-amino-4-(2,5-dihydroxyphenyl)hexanoic acid
CID 174512800
2-[1-(2,5-dihydroxyphenyl)butyl]benzene-1,4-diol
CID 23019019
2-hexan-3-yl-4-[4-(4-hydroxyphenyl)cyclohexa-1,3-dien-1-yl]phenol
CID 67512455
1-(3-methylphenyl)-3-(oxiran-2-yl)propan-1-ol
CID 165440568
2-(6-aminoheptan-3-yl)-4-methylphenol
CID 83922878
2-[(1R,2S)-1-amino-2-hydroxybutyl]benzene-1,4-diol
CID 131036322
2-[(1R)-2-amino-1-hydroxyethyl]benzene-1,4-diol
CID 54487924
2-(1-hydroxy-3-methylbutyl)benzene-1,4-diol
CID 130034047
ethane;2-propan-2-ylbenzene-1,4-diol
CID 142526046
2-(1-aminopropan-2-yl)benzene-1,4-diol
CID 3028773

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(2R)-oxiran-2-yl]pentan-3-yl]benzene-1,4-diol?
The IUPAC name of 2-[(3S)-1-[(2R)-oxiran-2-yl]pentan-3-yl]benzene-1,4-diol (CID 71453277) is 2-[(3S)-1-[(2R)-oxiran-2-yl]pentan-3-yl]benzene-1,4-diol.
What is the SMILES notation for 2-[(3S)-1-[(2R)-oxiran-2-yl]pentan-3-yl]benzene-1,4-diol?
The canonical SMILES for 2-[(3S)-1-[(2R)-oxiran-2-yl]pentan-3-yl]benzene-1,4-diol is CC[C@@H](CC[C@@H]1CO1)c1cc(O)ccc1O.
What is the InChIKey of 2-[(3S)-1-[(2R)-oxiran-2-yl]pentan-3-yl]benzene-1,4-diol?
The InChIKey is HUHPNANFXCZDTD-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H18O3/c1-2-9(3-5-11-8-16-11)12-7-10(14)4-6-13(12)15/h4,6-7,9,11,14-15H,2-3,5,8H2,1H3/t9-,11+/m0/s1.
What are the key properties of 2-[(3S)-1-[(2R)-oxiran-2-yl]pentan-3-yl]benzene-1,4-diol?
2-[(3S)-1-[(2R)-oxiran-2-yl]pentan-3-yl]benzene-1,4-diol has a molecular weight of 222.28 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(2R)-oxiran-2-yl]pentan-3-yl]benzene-1,4-diol is sourced from PubChem (CID 71453277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).