(2S)-2-[(2,4,5-trimethoxyphenyl)methoxymethyl]oxirane

C13H18O5 — CID 97180099

IUPAC(2S)-2-[(2,4,5-trimethoxyphenyl)methoxymethyl]oxirane
SMILESCOc1cc(OC)c(OC)cc1COC[C@@H]1CO1
InChIInChI=1S/C13H18O5/c1-14-11-5-13(16-3)12(15-2)4-9(11)6-17-7-10-8-18-10/h4-5,10H,6-8H2,1-3H3/t10-/m1/s1
InChIKeyVFUFDQXQRPGMOQ-SNVBAGLBSA-N
MW254.28 g/mol
LogP1.63
Rot. Bonds7

About (2S)-2-[(2,4,5-trimethoxyphenyl)methoxymethyl]oxirane

(2S)-2-[(2,4,5-trimethoxyphenyl)methoxymethyl]oxirane (PubChem CID 97180099) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is (2S)-2-[(2,4,5-trimethoxyphenyl)methoxymethyl]oxirane.

Molecular Properties

Compound Name(2S)-2-[(2,4,5-trimethoxyphenyl)methoxymethyl]oxirane
PubChem CID97180099
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(2S)-2-[(2,4,5-trimethoxyphenyl)methoxymethyl]oxirane
SMILESCOc1cc(OC)c(OC)cc1COC[C@@H]1CO1
InChIInChI=1S/C13H18O5/c1-14-11-5-13(16-3)12(15-2)4-9(11)6-17-7-10-8-18-10/h4-5,10H,6-8H2,1-3H3/t10-/m1/s1
InChIKeyVFUFDQXQRPGMOQ-SNVBAGLBSA-N
XLogP1.63
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2,4,5-tris(oxiran-2-ylmethoxymethyl)phenyl]methoxymethyl]oxirane
CID 139993716
2-[[2,6-dimethoxy-4-(oxiran-2-ylmethoxymethyl)phenoxy]methyl]oxirane
CID 118245779
(2R)-2-[(3-fluoro-4-methoxyphenyl)methoxymethyl]oxirane
CID 97180114
(2R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]oxirane
CID 97180096
2-[(4,5-dichloro-2-methoxyphenoxy)methyl]oxirane
CID 58044663
2-[[2,3-bis(oxiran-2-ylmethoxymethyl)-5-prop-1-en-2-ylphenyl]methoxymethyl]oxirane
CID 139830660
N-cyclopentyloxy-1-(2,4,5-trimethoxyphenyl)methanamine
CID 83228531
2-[2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]oxirane
CID 83922764
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]oxirane
CID 83943345
2-[2-(4-chloro-2,5-dimethoxyphenyl)ethyl]oxirane
CID 83943215
2-[[2-ethenyl-3,5-bis(oxiran-2-ylmethoxymethyl)phenyl]methoxymethyl]oxirane
CID 57293347
2,3-bis(oxiran-2-ylmethoxymethyl)furan
CID 176654552

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4,5-trimethoxyphenyl)methoxymethyl]oxirane?
The IUPAC name of (2S)-2-[(2,4,5-trimethoxyphenyl)methoxymethyl]oxirane (CID 97180099) is (2S)-2-[(2,4,5-trimethoxyphenyl)methoxymethyl]oxirane.
What is the SMILES notation for (2S)-2-[(2,4,5-trimethoxyphenyl)methoxymethyl]oxirane?
The canonical SMILES for (2S)-2-[(2,4,5-trimethoxyphenyl)methoxymethyl]oxirane is COc1cc(OC)c(OC)cc1COC[C@@H]1CO1.
What is the InChIKey of (2S)-2-[(2,4,5-trimethoxyphenyl)methoxymethyl]oxirane?
The InChIKey is VFUFDQXQRPGMOQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18O5/c1-14-11-5-13(16-3)12(15-2)4-9(11)6-17-7-10-8-18-10/h4-5,10H,6-8H2,1-3H3/t10-/m1/s1.
What are the key properties of (2S)-2-[(2,4,5-trimethoxyphenyl)methoxymethyl]oxirane?
(2S)-2-[(2,4,5-trimethoxyphenyl)methoxymethyl]oxirane has a molecular weight of 254.28 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4,5-trimethoxyphenyl)methoxymethyl]oxirane is sourced from PubChem (CID 97180099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).