[(2S,3S)-2-butyl-3-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol

C17H26O4 — CID 102154352

IUPAC[(2S,3S)-2-butyl-3-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol
SMILESCCCC[C@@]1(CO)O[C@H]1[C@H](C)OCc1ccc(OC)cc1
InChIInChI=1S/C17H26O4/c1-4-5-10-17(12-18)16(21-17)13(2)20-11-14-6-8-15(19-3)9-7-14/h6-9,13,16,18H,4-5,10-12H2,1-3H3/t13-,16-,17-/m0/s1
InChIKeyYVCQZYMEGNXBAS-JQFCIGGWSA-N
MW294.39 g/mol
LogP2.92
Rot. Bonds9

About [(2S,3S)-2-butyl-3-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol

[(2S,3S)-2-butyl-3-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol (PubChem CID 102154352) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is [(2S,3S)-2-butyl-3-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S)-2-butyl-3-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol
PubChem CID102154352
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name[(2S,3S)-2-butyl-3-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol
SMILESCCCC[C@@]1(CO)O[C@H]1[C@H](C)OCc1ccc(OC)cc1
InChIInChI=1S/C17H26O4/c1-4-5-10-17(12-18)16(21-17)13(2)20-11-14-6-8-15(19-3)9-7-14/h6-9,13,16,18H,4-5,10-12H2,1-3H3/t13-,16-,17-/m0/s1
InChIKeyYVCQZYMEGNXBAS-JQFCIGGWSA-N
XLogP2.92
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-butyl-3-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol?
The IUPAC name of [(2S,3S)-2-butyl-3-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol (CID 102154352) is [(2S,3S)-2-butyl-3-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol.
What is the SMILES notation for [(2S,3S)-2-butyl-3-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol?
The canonical SMILES for [(2S,3S)-2-butyl-3-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol is CCCC[C@@]1(CO)O[C@H]1[C@H](C)OCc1ccc(OC)cc1.
What is the InChIKey of [(2S,3S)-2-butyl-3-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol?
The InChIKey is YVCQZYMEGNXBAS-JQFCIGGWSA-N. The full InChI is InChI=1S/C17H26O4/c1-4-5-10-17(12-18)16(21-17)13(2)20-11-14-6-8-15(19-3)9-7-14/h6-9,13,16,18H,4-5,10-12H2,1-3H3/t13-,16-,17-/m0/s1.
What are the key properties of [(2S,3S)-2-butyl-3-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol?
[(2S,3S)-2-butyl-3-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol has a molecular weight of 294.39 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-butyl-3-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol is sourced from PubChem (CID 102154352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).