tert-butyl (3R,5S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexanoate

C25H34O6 — CID 141144688

IUPACtert-butyl (3R,5S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexanoate
SMILESCOc1ccc(CO[C@H](COCc2ccccc2)C[C@@H](O)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H34O6/c1-25(2,3)31-24(27)15-21(26)14-23(18-29-16-19-8-6-5-7-9-19)30-17-20-10-12-22(28-4)13-11-20/h5-13,21,23,26H,14-18H2,1-4H3/t21-,23+/m1/s1
InChIKeyMDDKGARPFOGUGF-GGAORHGYSA-N
MW430.54 g/mol
LogP4.28
Rot. Bonds12

About tert-butyl (3R,5S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexanoate

tert-butyl (3R,5S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexanoate (PubChem CID 141144688) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexanoate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexanoate
PubChem CID141144688
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Nametert-butyl (3R,5S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexanoate
SMILESCOc1ccc(CO[C@H](COCc2ccccc2)C[C@@H](O)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H34O6/c1-25(2,3)31-24(27)15-21(26)14-23(18-29-16-19-8-6-5-7-9-19)30-17-20-10-12-22(28-4)13-11-20/h5-13,21,23,26H,14-18H2,1-4H3/t21-,23+/m1/s1
InChIKeyMDDKGARPFOGUGF-GGAORHGYSA-N
XLogP4.28
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R,5S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexanoate with MolForge

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Related Compounds

tert-butyl (5S)-3-oxo-5,6-bis(phenylmethoxy)hexanoate
CID 21040751
tert-butyl (3R,4R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanoate
CID 11278776
(2R,4R,8R,10R)-12-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,10-bis[(4-methoxyphenyl)methoxy]-6-methylidene-1-phenylmethoxydodecan-4-ol
CID 51042320
(4R,6R,7R)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-7-phenylmethoxyoctan-2-one
CID 139249750
(3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybutan-2-one
CID 11255470
(4S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-7,9-dimethyl-10-phenylmethoxydecan-2-one
CID 11318925
methyl (3S,6R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methylheptanoate
CID 10063989
(2S,3S,4R)-3-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentane-1,2,4-triol
CID 10690012
methane;4-methoxy-5-phenylmethoxypentan-2-one
CID 159731500
tert-butyl (3R,4R,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylnon-7-ynoate
CID 56957931
methane;(4R)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentanal;(4R)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentan-1-ol
CID 160895993
ethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate
CID 102254897

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexanoate?
The IUPAC name of tert-butyl (3R,5S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexanoate (CID 141144688) is tert-butyl (3R,5S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexanoate.
What is the SMILES notation for tert-butyl (3R,5S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexanoate?
The canonical SMILES for tert-butyl (3R,5S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexanoate is COc1ccc(CO[C@H](COCc2ccccc2)C[C@@H](O)CC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (3R,5S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexanoate?
The InChIKey is MDDKGARPFOGUGF-GGAORHGYSA-N. The full InChI is InChI=1S/C25H34O6/c1-25(2,3)31-24(27)15-21(26)14-23(18-29-16-19-8-6-5-7-9-19)30-17-20-10-12-22(28-4)13-11-20/h5-13,21,23,26H,14-18H2,1-4H3/t21-,23+/m1/s1.
What are the key properties of tert-butyl (3R,5S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexanoate?
tert-butyl (3R,5S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexanoate has a molecular weight of 430.54 g/mol, XLogP of 4.28, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexanoate is sourced from PubChem (CID 141144688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).