(3S)-3-[(2S)-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyloxirane

C15H22O3 — CID 102348878

IUPAC(3S)-3-[(2S)-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyloxirane
SMILESCOc1ccc(CO[C@@H](C)C[C@@H]2OC2(C)C)cc1
InChIInChI=1S/C15H22O3/c1-11(9-14-15(2,3)18-14)17-10-12-5-7-13(16-4)8-6-12/h5-8,11,14H,9-10H2,1-4H3/t11-,14-/m0/s1
InChIKeyHNKOKJSZNBXNCT-FZMZJTMJSA-N
MW250.34 g/mol
LogP3.17
Rot. Bonds6

About (3S)-3-[(2S)-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyloxirane

(3S)-3-[(2S)-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyloxirane (PubChem CID 102348878) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3S)-3-[(2S)-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name(3S)-3-[(2S)-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyloxirane
PubChem CID102348878
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3S)-3-[(2S)-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyloxirane
SMILESCOc1ccc(CO[C@@H](C)C[C@@H]2OC2(C)C)cc1
InChIInChI=1S/C15H22O3/c1-11(9-14-15(2,3)18-14)17-10-12-5-7-13(16-4)8-6-12/h5-8,11,14H,9-10H2,1-4H3/t11-,14-/m0/s1
InChIKeyHNKOKJSZNBXNCT-FZMZJTMJSA-N
XLogP3.17
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R)-3-[(2R)-2-[(4-methoxyphenyl)methoxy]propyl]oxiran-2-yl]methanol
CID 24756271
(2S)-2-[(4-methoxyphenyl)methoxy]propan-1-ol
CID 14373639
(4R,5R)-4-(2-iodoethyl)-5-[(Z,6R)-6-[(4-methoxyphenyl)methoxy]hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 59482105
1-(1-bromoethoxymethyl)-4-methoxybenzene
CID 56989997
(2R)-2-[(4-methoxyphenyl)methoxy]propanal
CID 11138009
1-(heptan-2-yloxymethyl)-4-methoxybenzene
CID 142701861
(3S)-3-[(4-methoxyphenyl)methoxy]-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-1-ol
CID 11759144
methyl (3R)-3-[(4-methoxyphenyl)methoxy]butanoate
CID 10799944
1-[[bis[(4-methoxyphenyl)methoxy]methoxy-[(4-methoxyphenyl)methoxy]methoxy]methyl]-4-methoxybenzene
CID 66849270
2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 10835997
1-methoxy-4-(1-methylsulfanylethoxymethyl)benzene
CID 146253972
N-[3-[(4-methoxyphenyl)methoxy]butyl]cyclopropanamine
CID 114996272

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyloxirane?
The IUPAC name of (3S)-3-[(2S)-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyloxirane (CID 102348878) is (3S)-3-[(2S)-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyloxirane.
What is the SMILES notation for (3S)-3-[(2S)-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyloxirane?
The canonical SMILES for (3S)-3-[(2S)-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyloxirane is COc1ccc(CO[C@@H](C)C[C@@H]2OC2(C)C)cc1.
What is the InChIKey of (3S)-3-[(2S)-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyloxirane?
The InChIKey is HNKOKJSZNBXNCT-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H22O3/c1-11(9-14-15(2,3)18-14)17-10-12-5-7-13(16-4)8-6-12/h5-8,11,14H,9-10H2,1-4H3/t11-,14-/m0/s1.
What are the key properties of (3S)-3-[(2S)-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyloxirane?
(3S)-3-[(2S)-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyloxirane has a molecular weight of 250.34 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S)-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyloxirane is sourced from PubChem (CID 102348878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).