4-[(2R,3R)-3-methyl-2-phenylmethoxyoxiran-2-yl]butan-1-ol

C14H20O3 — CID 101093358

IUPAC4-[(2R,3R)-3-methyl-2-phenylmethoxyoxiran-2-yl]butan-1-ol
SMILESC[C@H]1O[C@@]1(CCCCO)OCc1ccccc1
InChIInChI=1S/C14H20O3/c1-12-14(17-12,9-5-6-10-15)16-11-13-7-3-2-4-8-13/h2-4,7-8,12,15H,5-6,9-11H2,1H3/t12-,14-/m1/s1
InChIKeyOMSLFPJHFJYEQL-TZMCWYRMSA-N
MW236.31 g/mol
LogP2.48
Rot. Bonds7

About 4-[(2R,3R)-3-methyl-2-phenylmethoxyoxiran-2-yl]butan-1-ol

4-[(2R,3R)-3-methyl-2-phenylmethoxyoxiran-2-yl]butan-1-ol (PubChem CID 101093358) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-[(2R,3R)-3-methyl-2-phenylmethoxyoxiran-2-yl]butan-1-ol.

Molecular Properties

Compound Name4-[(2R,3R)-3-methyl-2-phenylmethoxyoxiran-2-yl]butan-1-ol
PubChem CID101093358
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name4-[(2R,3R)-3-methyl-2-phenylmethoxyoxiran-2-yl]butan-1-ol
SMILESC[C@H]1O[C@@]1(CCCCO)OCc1ccccc1
InChIInChI=1S/C14H20O3/c1-12-14(17-12,9-5-6-10-15)16-11-13-7-3-2-4-8-13/h2-4,7-8,12,15H,5-6,9-11H2,1H3/t12-,14-/m1/s1
InChIKeyOMSLFPJHFJYEQL-TZMCWYRMSA-N
XLogP2.48
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

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CID 130202999
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CID 123313104
3-[(2S,5R)-5-methoxy-2-(phenylmethoxymethyl)oxolan-2-yl]propan-1-ol
CID 124677262
acetic acid;5-phenylmethoxypentan-1-ol
CID 71441282
4-[2-[2-(6-phenylmethoxyhexoxy)ethoxy]ethoxy]butan-1-ol
CID 164592846
3-methyl-2-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 150125273
(3aR,5S,6R,6aR)-2,2,5-trimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylic acid
CID 11702272
3-[2-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]propan-1-ol
CID 14395384
7-methyl-6-phenylmethoxynonan-1-ol
CID 174832736
bis(carbon dioxide);9-[2-ethyl-1-(9-hydroxynonyl)cyclopropyl]nonan-1-ol;9-[2-ethyl-1-(9-phenylmethoxynonyl)cyclopropyl]nonoxymethylbenzene
CID 161446507
hex-5-en-1-ol;methoxymethylbenzene
CID 143092663

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R)-3-methyl-2-phenylmethoxyoxiran-2-yl]butan-1-ol?
The IUPAC name of 4-[(2R,3R)-3-methyl-2-phenylmethoxyoxiran-2-yl]butan-1-ol (CID 101093358) is 4-[(2R,3R)-3-methyl-2-phenylmethoxyoxiran-2-yl]butan-1-ol.
What is the SMILES notation for 4-[(2R,3R)-3-methyl-2-phenylmethoxyoxiran-2-yl]butan-1-ol?
The canonical SMILES for 4-[(2R,3R)-3-methyl-2-phenylmethoxyoxiran-2-yl]butan-1-ol is C[C@H]1O[C@@]1(CCCCO)OCc1ccccc1.
What is the InChIKey of 4-[(2R,3R)-3-methyl-2-phenylmethoxyoxiran-2-yl]butan-1-ol?
The InChIKey is OMSLFPJHFJYEQL-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H20O3/c1-12-14(17-12,9-5-6-10-15)16-11-13-7-3-2-4-8-13/h2-4,7-8,12,15H,5-6,9-11H2,1H3/t12-,14-/m1/s1.
What are the key properties of 4-[(2R,3R)-3-methyl-2-phenylmethoxyoxiran-2-yl]butan-1-ol?
4-[(2R,3R)-3-methyl-2-phenylmethoxyoxiran-2-yl]butan-1-ol has a molecular weight of 236.31 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R)-3-methyl-2-phenylmethoxyoxiran-2-yl]butan-1-ol is sourced from PubChem (CID 101093358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).