(2S,3S,4S)-3-phenoxy-4-phenylmethoxy-2-propoxypentan-1-ol

C21H28O4 — CID 121458349

IUPAC(2S,3S,4S)-3-phenoxy-4-phenylmethoxy-2-propoxypentan-1-ol
SMILESCCCO[C@@H](CO)[C@@H](Oc1ccccc1)[C@H](C)OCc1ccccc1
InChIInChI=1S/C21H28O4/c1-3-14-23-20(15-22)21(25-19-12-8-5-9-13-19)17(2)24-16-18-10-6-4-7-11-18/h4-13,17,20-22H,3,14-16H2,1-2H3/t17-,20-,21-/m0/s1
InChIKeyPUZXJSXKGPZAPM-YYWHXJBOSA-N
MW344.45 g/mol
LogP3.83
Rot. Bonds11

About (2S,3S,4S)-3-phenoxy-4-phenylmethoxy-2-propoxypentan-1-ol

(2S,3S,4S)-3-phenoxy-4-phenylmethoxy-2-propoxypentan-1-ol (PubChem CID 121458349) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (2S,3S,4S)-3-phenoxy-4-phenylmethoxy-2-propoxypentan-1-ol.

Molecular Properties

Compound Name(2S,3S,4S)-3-phenoxy-4-phenylmethoxy-2-propoxypentan-1-ol
PubChem CID121458349
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(2S,3S,4S)-3-phenoxy-4-phenylmethoxy-2-propoxypentan-1-ol
SMILESCCCO[C@@H](CO)[C@@H](Oc1ccccc1)[C@H](C)OCc1ccccc1
InChIInChI=1S/C21H28O4/c1-3-14-23-20(15-22)21(25-19-12-8-5-9-13-19)17(2)24-16-18-10-6-4-7-11-18/h4-13,17,20-22H,3,14-16H2,1-2H3/t17-,20-,21-/m0/s1
InChIKeyPUZXJSXKGPZAPM-YYWHXJBOSA-N
XLogP3.83
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3S,4S)-4-cyclopropyl-3-phenoxy-4-propoxybutan-2-yl]oxymethylbenzene
CID 121458285
1-propoxyethoxymethylbenzene
CID 141304441
(2R,3S,4S,5R)-2,3,4-tris(phenylmethoxy)hexane-1,5-diol
CID 11048386
3-methyl-2-phenylmethoxypentan-1-ol
CID 123785184
(2R,3R)-3-phenylmethoxybutane-1,2-diol
CID 13119193
(2R,3R)-2-phenylmethoxybutane-1,3-diol
CID 130609358
[(E)-3-phenoxyhex-4-en-2-yl]oxymethylbenzene
CID 146540878
[(2R,3S)-3-butoxybutan-2-yl]oxymethylbenzene
CID 57055398
(2R,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexan-1-ol
CID 122226978
2-amino-3-phenylmethoxybutan-1-ol;methane
CID 162219428
3,4-bis(phenylmethoxy)pentan-1-ol
CID 123654711
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-phenoxy-4-phenylmethoxy-2-propoxypentan-1-ol?
The IUPAC name of (2S,3S,4S)-3-phenoxy-4-phenylmethoxy-2-propoxypentan-1-ol (CID 121458349) is (2S,3S,4S)-3-phenoxy-4-phenylmethoxy-2-propoxypentan-1-ol.
What is the SMILES notation for (2S,3S,4S)-3-phenoxy-4-phenylmethoxy-2-propoxypentan-1-ol?
The canonical SMILES for (2S,3S,4S)-3-phenoxy-4-phenylmethoxy-2-propoxypentan-1-ol is CCCO[C@@H](CO)[C@@H](Oc1ccccc1)[C@H](C)OCc1ccccc1.
What is the InChIKey of (2S,3S,4S)-3-phenoxy-4-phenylmethoxy-2-propoxypentan-1-ol?
The InChIKey is PUZXJSXKGPZAPM-YYWHXJBOSA-N. The full InChI is InChI=1S/C21H28O4/c1-3-14-23-20(15-22)21(25-19-12-8-5-9-13-19)17(2)24-16-18-10-6-4-7-11-18/h4-13,17,20-22H,3,14-16H2,1-2H3/t17-,20-,21-/m0/s1.
What are the key properties of (2S,3S,4S)-3-phenoxy-4-phenylmethoxy-2-propoxypentan-1-ol?
(2S,3S,4S)-3-phenoxy-4-phenylmethoxy-2-propoxypentan-1-ol has a molecular weight of 344.45 g/mol, XLogP of 3.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3-phenoxy-4-phenylmethoxy-2-propoxypentan-1-ol is sourced from PubChem (CID 121458349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).