2-[(2R,3S,6R)-3-hydroxy-6-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]oxan-2-yl]acetic acid

C36H46O7 — CID 134872436

IUPAC2-[(2R,3S,6R)-3-hydroxy-6-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]oxan-2-yl]acetic acid
SMILESO=C(O)C[C@H]1O[C@@H]([C@@H](CCCC[C@@H](CCOCc2ccccc2)OCc2ccccc2)OCc2ccccc2)CC[C@@H]1O
InChIInChI=1S/C36H46O7/c37-32-20-21-34(43-35(32)24-36(38)39)33(42-27-30-16-8-3-9-17-30)19-11-10-18-31(41-26-29-14-6-2-7-15-29)22-23-40-25-28-12-4-1-5-13-28/h1-9,12-17,31-35,37H,10-11,18-27H2,(H,38,39)/t31-,32-,33+,34+,35+/m0/s1
InChIKeyMXXITKSBLKLUTF-YQAAHHDASA-N
MW590.76 g/mol
LogP6.71
Rot. Bonds19

About 2-[(2R,3S,6R)-3-hydroxy-6-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]oxan-2-yl]acetic acid

2-[(2R,3S,6R)-3-hydroxy-6-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]oxan-2-yl]acetic acid (PubChem CID 134872436) has the molecular formula C36H46O7 and a molecular weight of 590.76 g/mol. Its IUPAC name is 2-[(2R,3S,6R)-3-hydroxy-6-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]oxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3S,6R)-3-hydroxy-6-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]oxan-2-yl]acetic acid
PubChem CID134872436
Molecular FormulaC36H46O7
Molecular Weight590.76 g/mol
Exact Mass590.32
IUPAC Name2-[(2R,3S,6R)-3-hydroxy-6-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]oxan-2-yl]acetic acid
SMILESO=C(O)C[C@H]1O[C@@H]([C@@H](CCCC[C@@H](CCOCc2ccccc2)OCc2ccccc2)OCc2ccccc2)CC[C@@H]1O
InChIInChI=1S/C36H46O7/c37-32-20-21-34(43-35(32)24-36(38)39)33(42-27-30-16-8-3-9-17-30)19-11-10-18-31(41-26-29-14-6-2-7-15-29)22-23-40-25-28-12-4-1-5-13-28/h1-9,12-17,31-35,37H,10-11,18-27H2,(H,38,39)/t31-,32-,33+,34+,35+/m0/s1
InChIKeyMXXITKSBLKLUTF-YQAAHHDASA-N
XLogP6.71
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.76
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(2R,3S,6R)-3-hydroxy-6-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]oxan-2-yl]acetic acid with MolForge

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Related Compounds

(3R)-3,7-bis(phenylmethoxy)heptan-1-ol
CID 135025227
(2R)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentyl]oxirane
CID 24900146
(7S)-7,10-bis(phenylmethoxy)decan-1-ol
CID 25269371
(7S)-7,10-bis(phenylmethoxy)decanal
CID 25269716
(3S)-3,5-bis(phenylmethoxy)pentan-1-ol
CID 15168221
(2R,3R,5R)-5-[(1R)-1-phenylmethoxyhexyl]-2-prop-2-enyloxolan-3-ol
CID 130262414
18-acetyloxy-5-phenylmethoxyoctadecanoic acid
CID 101300755
18-acetyloxy-6-phenylmethoxyoctadecanoic acid
CID 101300789
18-hydroxy-11-phenylmethoxyoctadecanoic acid
CID 101300347
(1R,3R)-1-[(2R,5R)-5-[(1R)-1-phenylmethoxyundecyl]oxolan-2-yl]pent-4-ene-1,3-diol
CID 16756044
1-[(2S,3R)-3-(3-phenylmethoxypropyl)oxiran-2-yl]ethanone
CID 135054286
2-hydroxy-18-phenylmethoxyoctadecanoic acid
CID 101300553

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,6R)-3-hydroxy-6-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]oxan-2-yl]acetic acid?
The IUPAC name of 2-[(2R,3S,6R)-3-hydroxy-6-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]oxan-2-yl]acetic acid (CID 134872436) is 2-[(2R,3S,6R)-3-hydroxy-6-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]oxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3S,6R)-3-hydroxy-6-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]oxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,3S,6R)-3-hydroxy-6-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]oxan-2-yl]acetic acid is O=C(O)C[C@H]1O[C@@H]([C@@H](CCCC[C@@H](CCOCc2ccccc2)OCc2ccccc2)OCc2ccccc2)CC[C@@H]1O.
What is the InChIKey of 2-[(2R,3S,6R)-3-hydroxy-6-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]oxan-2-yl]acetic acid?
The InChIKey is MXXITKSBLKLUTF-YQAAHHDASA-N. The full InChI is InChI=1S/C36H46O7/c37-32-20-21-34(43-35(32)24-36(38)39)33(42-27-30-16-8-3-9-17-30)19-11-10-18-31(41-26-29-14-6-2-7-15-29)22-23-40-25-28-12-4-1-5-13-28/h1-9,12-17,31-35,37H,10-11,18-27H2,(H,38,39)/t31-,32-,33+,34+,35+/m0/s1.
What are the key properties of 2-[(2R,3S,6R)-3-hydroxy-6-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]oxan-2-yl]acetic acid?
2-[(2R,3S,6R)-3-hydroxy-6-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]oxan-2-yl]acetic acid has a molecular weight of 590.76 g/mol, XLogP of 6.71, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,6R)-3-hydroxy-6-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]oxan-2-yl]acetic acid is sourced from PubChem (CID 134872436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).