2-[(1S,2S,4R,7S,9S,10R,11R,13R)-10-hydroxy-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetic acid

C21H26O8 — CID 175251584

IUPAC2-[(1S,2S,4R,7S,9S,10R,11R,13R)-10-hydroxy-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetic acid
SMILESO=C(O)C[C@H]1CC[C@@H]2O[C@@H]3[C@H]4OC(CCOCc5ccccc5)(O[C@H]4[C@H]2O1)[C@@H]3O
InChIInChI=1S/C21H26O8/c22-15(23)10-13-6-7-14-16(26-13)17-18-19(27-14)20(24)21(28-17,29-18)8-9-25-11-12-4-2-1-3-5-12/h1-5,13-14,16-20,24H,6-11H2,(H,22,23)/t13-,14+,16+,17+,18+,19-,20-,21?/m1/s1
InChIKeyFKNHOZAVJPOYNA-TWOJYRSUSA-N
MW406.43 g/mol
LogP1.24
Rot. Bonds7

About 2-[(1S,2S,4R,7S,9S,10R,11R,13R)-10-hydroxy-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetic acid

2-[(1S,2S,4R,7S,9S,10R,11R,13R)-10-hydroxy-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetic acid (PubChem CID 175251584) has the molecular formula C21H26O8 and a molecular weight of 406.43 g/mol. Its IUPAC name is 2-[(1S,2S,4R,7S,9S,10R,11R,13R)-10-hydroxy-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2S,4R,7S,9S,10R,11R,13R)-10-hydroxy-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetic acid
PubChem CID175251584
Molecular FormulaC21H26O8
Molecular Weight406.43 g/mol
Exact Mass406.16
IUPAC Name2-[(1S,2S,4R,7S,9S,10R,11R,13R)-10-hydroxy-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetic acid
SMILESO=C(O)C[C@H]1CC[C@@H]2O[C@@H]3[C@H]4OC(CCOCc5ccccc5)(O[C@H]4[C@H]2O1)[C@@H]3O
InChIInChI=1S/C21H26O8/c22-15(23)10-13-6-7-14-16(26-13)17-18-19(27-14)20(24)21(28-17,29-18)8-9-25-11-12-4-2-1-3-5-12/h1-5,13-14,16-20,24H,6-11H2,(H,22,23)/t13-,14+,16+,17+,18+,19-,20-,21?/m1/s1
InChIKeyFKNHOZAVJPOYNA-TWOJYRSUSA-N
XLogP1.24
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(1S,2S,4R,7S,9S,10R,11R,13R)-10-hydroxy-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetic acid with MolForge

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Related Compounds

methyl 2-[(1S,2S,7S,9R,11S,13S)-10-oxo-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetate
CID 138659458
methyl 2-[(9S)-7-(phenylmethoxymethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 167058962
[(2S,5S)-5-(2-phenylmethoxyethoxymethyl)oxolan-2-yl]methyl acetate
CID 125485988
methyl 2-[5-(phenylmethoxymethyl)oxolan-2-yl]acetate
CID 72501445
(5Z)-7-[(1S,2S,3R,4R)-3-(2-phenylmethoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid
CID 88675998
[(5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]oxolan-2-yl]methyl benzoate
CID 23243472
2-[(2R,3S,6R)-3-hydroxy-6-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]oxan-2-yl]acetic acid
CID 134872436
butyl 2-[(2R,6S)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 102144353
4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
2-[(2R,3R,4R)-4-hydroxy-6-oxo-2-(phenylmethoxymethyl)oxan-3-yl]acetic acid
CID 70623246
2-[1-(2-phenylmethoxyethyl)cyclopropyl]ethyl cyclobutanecarboxylate
CID 143322781
2-phenylmethoxyethyl cyclopropanecarboxylate
CID 21489661

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4R,7S,9S,10R,11R,13R)-10-hydroxy-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetic acid?
The IUPAC name of 2-[(1S,2S,4R,7S,9S,10R,11R,13R)-10-hydroxy-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetic acid (CID 175251584) is 2-[(1S,2S,4R,7S,9S,10R,11R,13R)-10-hydroxy-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetic acid.
What is the SMILES notation for 2-[(1S,2S,4R,7S,9S,10R,11R,13R)-10-hydroxy-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetic acid?
The canonical SMILES for 2-[(1S,2S,4R,7S,9S,10R,11R,13R)-10-hydroxy-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetic acid is O=C(O)C[C@H]1CC[C@@H]2O[C@@H]3[C@H]4OC(CCOCc5ccccc5)(O[C@H]4[C@H]2O1)[C@@H]3O.
What is the InChIKey of 2-[(1S,2S,4R,7S,9S,10R,11R,13R)-10-hydroxy-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetic acid?
The InChIKey is FKNHOZAVJPOYNA-TWOJYRSUSA-N. The full InChI is InChI=1S/C21H26O8/c22-15(23)10-13-6-7-14-16(26-13)17-18-19(27-14)20(24)21(28-17,29-18)8-9-25-11-12-4-2-1-3-5-12/h1-5,13-14,16-20,24H,6-11H2,(H,22,23)/t13-,14+,16+,17+,18+,19-,20-,21?/m1/s1.
What are the key properties of 2-[(1S,2S,4R,7S,9S,10R,11R,13R)-10-hydroxy-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetic acid?
2-[(1S,2S,4R,7S,9S,10R,11R,13R)-10-hydroxy-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetic acid has a molecular weight of 406.43 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4R,7S,9S,10R,11R,13R)-10-hydroxy-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetic acid is sourced from PubChem (CID 175251584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).