2-methylpropyl (3R,5S)-3,5-dihydroxy-6-phenylmethoxyhexanoate

C17H26O5 — CID 142188998

IUPAC2-methylpropyl (3R,5S)-3,5-dihydroxy-6-phenylmethoxyhexanoate
SMILESCC(C)COC(=O)C[C@H](O)C[C@H](O)COCc1ccccc1
InChIInChI=1S/C17H26O5/c1-13(2)10-22-17(20)9-15(18)8-16(19)12-21-11-14-6-4-3-5-7-14/h3-7,13,15-16,18-19H,8-12H2,1-2H3/t15-,16+/m1/s1
InChIKeyJHIYOZXUDDUUSE-CVEARBPZSA-N
MW310.39 g/mol
LogP1.90
Rot. Bonds10

About 2-methylpropyl (3R,5S)-3,5-dihydroxy-6-phenylmethoxyhexanoate

2-methylpropyl (3R,5S)-3,5-dihydroxy-6-phenylmethoxyhexanoate (PubChem CID 142188998) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is 2-methylpropyl (3R,5S)-3,5-dihydroxy-6-phenylmethoxyhexanoate.

Molecular Properties

Compound Name2-methylpropyl (3R,5S)-3,5-dihydroxy-6-phenylmethoxyhexanoate
PubChem CID142188998
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name2-methylpropyl (3R,5S)-3,5-dihydroxy-6-phenylmethoxyhexanoate
SMILESCC(C)COC(=O)C[C@H](O)C[C@H](O)COCc1ccccc1
InChIInChI=1S/C17H26O5/c1-13(2)10-22-17(20)9-15(18)8-16(19)12-21-11-14-6-4-3-5-7-14/h3-7,13,15-16,18-19H,8-12H2,1-2H3/t15-,16+/m1/s1
InChIKeyJHIYOZXUDDUUSE-CVEARBPZSA-N
XLogP1.90
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate
CID 102254897
6-hydroxy-4-methyl-7-phenylmethoxyheptan-3-one
CID 79417620
(3S)-3-hydroxy-4-phenylmethoxybutanehydrazide
CID 54516558
(2-hydroxy-3-phenylmethoxypropyl) dodecanoate
CID 14451248
6,6-dimethoxy-1-phenylmethoxyhexane-2,4-diol
CID 73319702
benzyl 3-hydroxy-6-methylheptanoate
CID 10824589
dibenzyl 3-hydroxypentanedioate
CID 23067924
2-tert-butyl-4-hydroxy-5-phenylmethoxypentanoic acid
CID 83139665
1-amino-3-phenylmethoxypropan-2-ol;oxalic acid
CID 46735900
[(2S)-2-hydroxy-3-phenylmethoxypropyl] undec-10-enoate
CID 71770260
benzyl (3R)-3-hydroxy-4-(2-phenylethoxy)butanoate
CID 134919320
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (3R,5S)-3,5-dihydroxy-6-phenylmethoxyhexanoate?
The IUPAC name of 2-methylpropyl (3R,5S)-3,5-dihydroxy-6-phenylmethoxyhexanoate (CID 142188998) is 2-methylpropyl (3R,5S)-3,5-dihydroxy-6-phenylmethoxyhexanoate.
What is the SMILES notation for 2-methylpropyl (3R,5S)-3,5-dihydroxy-6-phenylmethoxyhexanoate?
The canonical SMILES for 2-methylpropyl (3R,5S)-3,5-dihydroxy-6-phenylmethoxyhexanoate is CC(C)COC(=O)C[C@H](O)C[C@H](O)COCc1ccccc1.
What is the InChIKey of 2-methylpropyl (3R,5S)-3,5-dihydroxy-6-phenylmethoxyhexanoate?
The InChIKey is JHIYOZXUDDUUSE-CVEARBPZSA-N. The full InChI is InChI=1S/C17H26O5/c1-13(2)10-22-17(20)9-15(18)8-16(19)12-21-11-14-6-4-3-5-7-14/h3-7,13,15-16,18-19H,8-12H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of 2-methylpropyl (3R,5S)-3,5-dihydroxy-6-phenylmethoxyhexanoate?
2-methylpropyl (3R,5S)-3,5-dihydroxy-6-phenylmethoxyhexanoate has a molecular weight of 310.39 g/mol, XLogP of 1.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (3R,5S)-3,5-dihydroxy-6-phenylmethoxyhexanoate is sourced from PubChem (CID 142188998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).