(2S,4S)-4-methyl-2-[(1R)-1-phenylmethoxypropyl]hexan-1-ol

C17H28O2 — CID 101222253

IUPAC(2S,4S)-4-methyl-2-[(1R)-1-phenylmethoxypropyl]hexan-1-ol
SMILESCC[C@H](C)C[C@@H](CO)[C@@H](CC)OCc1ccccc1
InChIInChI=1S/C17H28O2/c1-4-14(3)11-16(12-18)17(5-2)19-13-15-9-7-6-8-10-15/h6-10,14,16-18H,4-5,11-13H2,1-3H3/t14-,16-,17+/m0/s1
InChIKeyKYHOWJGPESZAHJ-BHYGNILZSA-N
MW264.41 g/mol
LogP4.03
Rot. Bonds9

About (2S,4S)-4-methyl-2-[(1R)-1-phenylmethoxypropyl]hexan-1-ol

(2S,4S)-4-methyl-2-[(1R)-1-phenylmethoxypropyl]hexan-1-ol (PubChem CID 101222253) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is (2S,4S)-4-methyl-2-[(1R)-1-phenylmethoxypropyl]hexan-1-ol.

Molecular Properties

Compound Name(2S,4S)-4-methyl-2-[(1R)-1-phenylmethoxypropyl]hexan-1-ol
PubChem CID101222253
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name(2S,4S)-4-methyl-2-[(1R)-1-phenylmethoxypropyl]hexan-1-ol
SMILESCC[C@H](C)C[C@@H](CO)[C@@H](CC)OCc1ccccc1
InChIInChI=1S/C17H28O2/c1-4-14(3)11-16(12-18)17(5-2)19-13-15-9-7-6-8-10-15/h6-10,14,16-18H,4-5,11-13H2,1-3H3/t14-,16-,17+/m0/s1
InChIKeyKYHOWJGPESZAHJ-BHYGNILZSA-N
XLogP4.03
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-phenylmethoxypentan-1-ol
CID 123785184
(2R,3R)-2-phenylmethoxybutane-1,3-diol
CID 130609358
3,4-bis(phenylmethoxy)pentan-1-ol
CID 123654711
2-amino-3-phenylmethoxybutan-1-ol;methane
CID 162219428
(2R,3S,4S,5R)-2,3,4-tris(phenylmethoxy)hexane-1,5-diol
CID 11048386
(2R,3R)-3-phenylmethoxybutane-1,2-diol
CID 13119193
1-phenylmethoxyethanol;propane-1,2,3-triol
CID 157415371
(2R)-2-benzyl-3-methylpentan-1-ol
CID 15214035
(3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol
CID 10799076
4-methyl-2-phenylmethoxypentan-1-ol
CID 53397722
(4S)-5-methyl-4-phenylmethoxyheptan-2-one
CID 146230223
7-methyl-6-phenylmethoxynonan-1-ol
CID 174832736

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-methyl-2-[(1R)-1-phenylmethoxypropyl]hexan-1-ol?
The IUPAC name of (2S,4S)-4-methyl-2-[(1R)-1-phenylmethoxypropyl]hexan-1-ol (CID 101222253) is (2S,4S)-4-methyl-2-[(1R)-1-phenylmethoxypropyl]hexan-1-ol.
What is the SMILES notation for (2S,4S)-4-methyl-2-[(1R)-1-phenylmethoxypropyl]hexan-1-ol?
The canonical SMILES for (2S,4S)-4-methyl-2-[(1R)-1-phenylmethoxypropyl]hexan-1-ol is CC[C@H](C)C[C@@H](CO)[C@@H](CC)OCc1ccccc1.
What is the InChIKey of (2S,4S)-4-methyl-2-[(1R)-1-phenylmethoxypropyl]hexan-1-ol?
The InChIKey is KYHOWJGPESZAHJ-BHYGNILZSA-N. The full InChI is InChI=1S/C17H28O2/c1-4-14(3)11-16(12-18)17(5-2)19-13-15-9-7-6-8-10-15/h6-10,14,16-18H,4-5,11-13H2,1-3H3/t14-,16-,17+/m0/s1.
What are the key properties of (2S,4S)-4-methyl-2-[(1R)-1-phenylmethoxypropyl]hexan-1-ol?
(2S,4S)-4-methyl-2-[(1R)-1-phenylmethoxypropyl]hexan-1-ol has a molecular weight of 264.41 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-methyl-2-[(1R)-1-phenylmethoxypropyl]hexan-1-ol is sourced from PubChem (CID 101222253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).