(2S,4R,6S)-2,4,6-trimethyl-7-phenylmethoxyheptan-1-ol

C17H28O2 — CID 134854729

IUPAC(2S,4R,6S)-2,4,6-trimethyl-7-phenylmethoxyheptan-1-ol
SMILESC[C@H](C[C@H](C)CO)C[C@H](C)COCc1ccccc1
InChIInChI=1S/C17H28O2/c1-14(9-15(2)11-18)10-16(3)12-19-13-17-7-5-4-6-8-17/h4-8,14-16,18H,9-13H2,1-3H3/t14-,15+,16+/m1/s1
InChIKeyHUYBAOOTAWWICK-PMPSAXMXSA-N
MW264.41 g/mol
LogP3.88
Rot. Bonds9

About (2S,4R,6S)-2,4,6-trimethyl-7-phenylmethoxyheptan-1-ol

(2S,4R,6S)-2,4,6-trimethyl-7-phenylmethoxyheptan-1-ol (PubChem CID 134854729) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is (2S,4R,6S)-2,4,6-trimethyl-7-phenylmethoxyheptan-1-ol.

Molecular Properties

Compound Name(2S,4R,6S)-2,4,6-trimethyl-7-phenylmethoxyheptan-1-ol
PubChem CID134854729
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name(2S,4R,6S)-2,4,6-trimethyl-7-phenylmethoxyheptan-1-ol
SMILESC[C@H](C[C@H](C)CO)C[C@H](C)COCc1ccccc1
InChIInChI=1S/C17H28O2/c1-14(9-15(2)11-18)10-16(3)12-19-13-17-7-5-4-6-8-17/h4-8,14-16,18H,9-13H2,1-3H3/t14-,15+,16+/m1/s1
InChIKeyHUYBAOOTAWWICK-PMPSAXMXSA-N
XLogP3.88
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 ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,4S)-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylheptan-1-ol
CID 71079760
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 11459012
(2S,4R,6S)-2,4,6-trimethyl-7-phenylheptan-1-ol
CID 15830826
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal
CID 25112676
[(2R)-3-iodo-2-methylpropoxy]methylbenzene
CID 10334380
6-methyl-7-phenylmethoxyhept-2-en-4-ol
CID 57213229
[(2S)-3-hydroxy-2-methylpropyl] (2R)-2-methyl-3-phenylmethoxypropanoate
CID 10264907
(2R,3R)-2-methyl-4-phenylmethoxybutane-1,3-diol
CID 13112308
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
methyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate
CID 11415120
(2R,3S)-2-(2-methylpropyl)-4-phenylmethoxybutane-1,3-diol
CID 102572212
[(2R)-4-bromo-2-methylbutoxy]methylbenzene
CID 174482888

Frequently Asked Questions

What is the IUPAC name of (2S,4R,6S)-2,4,6-trimethyl-7-phenylmethoxyheptan-1-ol?
The IUPAC name of (2S,4R,6S)-2,4,6-trimethyl-7-phenylmethoxyheptan-1-ol (CID 134854729) is (2S,4R,6S)-2,4,6-trimethyl-7-phenylmethoxyheptan-1-ol.
What is the SMILES notation for (2S,4R,6S)-2,4,6-trimethyl-7-phenylmethoxyheptan-1-ol?
The canonical SMILES for (2S,4R,6S)-2,4,6-trimethyl-7-phenylmethoxyheptan-1-ol is C[C@H](C[C@H](C)CO)C[C@H](C)COCc1ccccc1.
What is the InChIKey of (2S,4R,6S)-2,4,6-trimethyl-7-phenylmethoxyheptan-1-ol?
The InChIKey is HUYBAOOTAWWICK-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H28O2/c1-14(9-15(2)11-18)10-16(3)12-19-13-17-7-5-4-6-8-17/h4-8,14-16,18H,9-13H2,1-3H3/t14-,15+,16+/m1/s1.
What are the key properties of (2S,4R,6S)-2,4,6-trimethyl-7-phenylmethoxyheptan-1-ol?
(2S,4R,6S)-2,4,6-trimethyl-7-phenylmethoxyheptan-1-ol has a molecular weight of 264.41 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6S)-2,4,6-trimethyl-7-phenylmethoxyheptan-1-ol is sourced from PubChem (CID 134854729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).