2-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-5-(2-phenylethyl)benzene-1,3-diol

C19H22O3 — CID 163031437

IUPAC2-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-5-(2-phenylethyl)benzene-1,3-diol
SMILESCC1(C)O[C@@H]1Cc1c(O)cc(CCc2ccccc2)cc1O
InChIInChI=1S/C19H22O3/c1-19(2)18(22-19)12-15-16(20)10-14(11-17(15)21)9-8-13-6-4-3-5-7-13/h3-7,10-11,18,20-21H,8-9,12H2,1-2H3/t18-/m1/s1
InChIKeyKOXIWQGJNSDVNL-GOSISDBHSA-N
MW298.38 g/mol
LogP3.60
Rot. Bonds5

About 2-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-5-(2-phenylethyl)benzene-1,3-diol

2-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-5-(2-phenylethyl)benzene-1,3-diol (PubChem CID 163031437) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 2-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-5-(2-phenylethyl)benzene-1,3-diol.

Molecular Properties

Compound Name2-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-5-(2-phenylethyl)benzene-1,3-diol
PubChem CID163031437
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name2-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-5-(2-phenylethyl)benzene-1,3-diol
SMILESCC1(C)O[C@@H]1Cc1c(O)cc(CCc2ccccc2)cc1O
InChIInChI=1S/C19H22O3/c1-19(2)18(22-19)12-15-16(20)10-14(11-17(15)21)9-8-13-6-4-3-5-7-13/h3-7,10-11,18,20-21H,8-9,12H2,1-2H3/t18-/m1/s1
InChIKeyKOXIWQGJNSDVNL-GOSISDBHSA-N
XLogP3.60
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-5-(2-phenylethyl)benzene-1,3-diol?
The IUPAC name of 2-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-5-(2-phenylethyl)benzene-1,3-diol (CID 163031437) is 2-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-5-(2-phenylethyl)benzene-1,3-diol.
What is the SMILES notation for 2-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-5-(2-phenylethyl)benzene-1,3-diol?
The canonical SMILES for 2-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-5-(2-phenylethyl)benzene-1,3-diol is CC1(C)O[C@@H]1Cc1c(O)cc(CCc2ccccc2)cc1O.
What is the InChIKey of 2-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-5-(2-phenylethyl)benzene-1,3-diol?
The InChIKey is KOXIWQGJNSDVNL-GOSISDBHSA-N. The full InChI is InChI=1S/C19H22O3/c1-19(2)18(22-19)12-15-16(20)10-14(11-17(15)21)9-8-13-6-4-3-5-7-13/h3-7,10-11,18,20-21H,8-9,12H2,1-2H3/t18-/m1/s1.
What are the key properties of 2-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-5-(2-phenylethyl)benzene-1,3-diol?
2-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-5-(2-phenylethyl)benzene-1,3-diol has a molecular weight of 298.38 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-5-(2-phenylethyl)benzene-1,3-diol is sourced from PubChem (CID 163031437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).