(2R,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methyl-2-[[(2R)-oxiran-2-yl]methyl]oxirane

C16H22O4 — CID 71606164

IUPAC(2R,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methyl-2-[[(2R)-oxiran-2-yl]methyl]oxirane
SMILESCOc1ccc(COCC[C@@H]2O[C@]2(C)C[C@@H]2CO2)cc1
InChIInChI=1S/C16H22O4/c1-16(9-14-11-19-14)15(20-16)7-8-18-10-12-3-5-13(17-2)6-4-12/h3-6,14-15H,7-11H2,1-2H3/t14-,15+,16-/m1/s1
InChIKeyWKCOWJYCEBCRHW-OWCLPIDISA-N
MW278.35 g/mol
LogP2.55
Rot. Bonds8

About (2R,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methyl-2-[[(2R)-oxiran-2-yl]methyl]oxirane

(2R,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methyl-2-[[(2R)-oxiran-2-yl]methyl]oxirane (PubChem CID 71606164) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2R,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methyl-2-[[(2R)-oxiran-2-yl]methyl]oxirane.

Molecular Properties

Compound Name(2R,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methyl-2-[[(2R)-oxiran-2-yl]methyl]oxirane
PubChem CID71606164
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(2R,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methyl-2-[[(2R)-oxiran-2-yl]methyl]oxirane
SMILESCOc1ccc(COCC[C@@H]2O[C@]2(C)C[C@@H]2CO2)cc1
InChIInChI=1S/C16H22O4/c1-16(9-14-11-19-14)15(20-16)7-8-18-10-12-3-5-13(17-2)6-4-12/h3-6,14-15H,7-11H2,1-2H3/t14-,15+,16-/m1/s1
InChIKeyWKCOWJYCEBCRHW-OWCLPIDISA-N
XLogP2.55
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methyl-2-[[(2R)-oxiran-2-yl]methyl]oxirane?
The IUPAC name of (2R,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methyl-2-[[(2R)-oxiran-2-yl]methyl]oxirane (CID 71606164) is (2R,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methyl-2-[[(2R)-oxiran-2-yl]methyl]oxirane.
What is the SMILES notation for (2R,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methyl-2-[[(2R)-oxiran-2-yl]methyl]oxirane?
The canonical SMILES for (2R,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methyl-2-[[(2R)-oxiran-2-yl]methyl]oxirane is COc1ccc(COCC[C@@H]2O[C@]2(C)C[C@@H]2CO2)cc1.
What is the InChIKey of (2R,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methyl-2-[[(2R)-oxiran-2-yl]methyl]oxirane?
The InChIKey is WKCOWJYCEBCRHW-OWCLPIDISA-N. The full InChI is InChI=1S/C16H22O4/c1-16(9-14-11-19-14)15(20-16)7-8-18-10-12-3-5-13(17-2)6-4-12/h3-6,14-15H,7-11H2,1-2H3/t14-,15+,16-/m1/s1.
What are the key properties of (2R,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methyl-2-[[(2R)-oxiran-2-yl]methyl]oxirane?
(2R,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methyl-2-[[(2R)-oxiran-2-yl]methyl]oxirane has a molecular weight of 278.35 g/mol, XLogP of 2.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methyl-2-[[(2R)-oxiran-2-yl]methyl]oxirane is sourced from PubChem (CID 71606164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).