(2S,3S)-2-[2-(2-methoxyethoxy)ethoxymethyl]-3-phenyloxirane

C14H20O4 — CID 10800794

IUPAC(2S,3S)-2-[2-(2-methoxyethoxy)ethoxymethyl]-3-phenyloxirane
SMILESCOCCOCCOC[C@@H]1O[C@H]1c1ccccc1
InChIInChI=1S/C14H20O4/c1-15-7-8-16-9-10-17-11-13-14(18-13)12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13-,14-/m0/s1
InChIKeyPQDFGDNIZXOHJR-KBPBESRZSA-N
MW252.31 g/mol
LogP1.81
Rot. Bonds9

About (2S,3S)-2-[2-(2-methoxyethoxy)ethoxymethyl]-3-phenyloxirane

(2S,3S)-2-[2-(2-methoxyethoxy)ethoxymethyl]-3-phenyloxirane (PubChem CID 10800794) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (2S,3S)-2-[2-(2-methoxyethoxy)ethoxymethyl]-3-phenyloxirane.

Molecular Properties

Compound Name(2S,3S)-2-[2-(2-methoxyethoxy)ethoxymethyl]-3-phenyloxirane
PubChem CID10800794
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(2S,3S)-2-[2-(2-methoxyethoxy)ethoxymethyl]-3-phenyloxirane
SMILESCOCCOCCOC[C@@H]1O[C@H]1c1ccccc1
InChIInChI=1S/C14H20O4/c1-15-7-8-16-9-10-17-11-13-14(18-13)12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13-,14-/m0/s1
InChIKeyPQDFGDNIZXOHJR-KBPBESRZSA-N
XLogP1.81
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.81
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 (2S,3S)-2-[2-(2-methoxyethoxy)ethoxymethyl]-3-phenyloxirane?
The IUPAC name of (2S,3S)-2-[2-(2-methoxyethoxy)ethoxymethyl]-3-phenyloxirane (CID 10800794) is (2S,3S)-2-[2-(2-methoxyethoxy)ethoxymethyl]-3-phenyloxirane.
What is the SMILES notation for (2S,3S)-2-[2-(2-methoxyethoxy)ethoxymethyl]-3-phenyloxirane?
The canonical SMILES for (2S,3S)-2-[2-(2-methoxyethoxy)ethoxymethyl]-3-phenyloxirane is COCCOCCOC[C@@H]1O[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-2-[2-(2-methoxyethoxy)ethoxymethyl]-3-phenyloxirane?
The InChIKey is PQDFGDNIZXOHJR-KBPBESRZSA-N. The full InChI is InChI=1S/C14H20O4/c1-15-7-8-16-9-10-17-11-13-14(18-13)12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13-,14-/m0/s1.
What are the key properties of (2S,3S)-2-[2-(2-methoxyethoxy)ethoxymethyl]-3-phenyloxirane?
(2S,3S)-2-[2-(2-methoxyethoxy)ethoxymethyl]-3-phenyloxirane has a molecular weight of 252.31 g/mol, XLogP of 1.81, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[2-(2-methoxyethoxy)ethoxymethyl]-3-phenyloxirane is sourced from PubChem (CID 10800794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).