[(2S)-2-fluoro-2-[(2S,3S,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl] octadecanoate

C47H67FO7 — CID 162720238

IUPAC[(2S)-2-fluoro-2-[(2S,3S,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](F)[C@H]1O[C@H](OC)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C47H67FO7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-42(49)51-37-41(48)43-44(52-34-38-27-20-17-21-28-38)45(53-35-39-29-22-18-23-30-39)46(47(50-2)55-43)54-36-40-31-24-19-25-32-40/h17-25,27-32,41,43-47H,3-16,26,33-37H2,1-2H3/t41-,43+,44+,45-,46-,47-/m0/s1
InChIKeyWCKGZRGHMCAGRO-POEDKTBOSA-N
MW763.04 g/mol
LogP11.26
Rot. Bonds29

About [(2S)-2-fluoro-2-[(2S,3S,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl] octadecanoate

[(2S)-2-fluoro-2-[(2S,3S,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl] octadecanoate (PubChem CID 162720238) has the molecular formula C47H67FO7 and a molecular weight of 763.04 g/mol. Its IUPAC name is [(2S)-2-fluoro-2-[(2S,3S,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl] octadecanoate.

Molecular Properties

Compound Name[(2S)-2-fluoro-2-[(2S,3S,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl] octadecanoate
PubChem CID162720238
Molecular FormulaC47H67FO7
Molecular Weight763.04 g/mol
Exact Mass762.49
IUPAC Name[(2S)-2-fluoro-2-[(2S,3S,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](F)[C@H]1O[C@H](OC)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C47H67FO7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-42(49)51-37-41(48)43-44(52-34-38-27-20-17-21-28-38)45(53-35-39-29-22-18-23-30-39)46(47(50-2)55-43)54-36-40-31-24-19-25-32-40/h17-25,27-32,41,43-47H,3-16,26,33-37H2,1-2H3/t41-,43+,44+,45-,46-,47-/m0/s1
InChIKeyWCKGZRGHMCAGRO-POEDKTBOSA-N
XLogP11.26
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.04
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-2-fluoro-2-[(2S,3S,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl] octadecanoate with MolForge

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Launch Full Analysis

Related Compounds

Sucrose octabenzoate
CID 25113553
(3,4-Dibenzoyloxy-5-methoxyoxolan-2-yl)methyl benzoate
CID 298316
beta-D-Glucopyranose, pentabenzoate
CID 11767681
beta-D-Ribofuranose, 1-acetate 2,3,5-tribenzoate
CID 81455
alpha-D-Arabinofuranose, 2-deoxy-2-fluoro-, 1,3,5-tribenzoate
CID 11754171
[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(prop-2-enoxycarbonyloxy)-6-(trityloxymethyl)oxan-4-yl] prop-2-enyl carbonate
CID 44533255
(2S)-4-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-5-hydroxy-1-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methoxy]undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 76324363
methyl (1S,4aS,7aS)-7-(phenylmethoxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 162667314
(5-Acetyloxy-3,4-dibenzoyloxy-oxolan-2-YL)methyl benzoate
CID 229578
(2R,3R,4S,5R)-2-Methoxytetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 14094513
1-O-Acetyl-2,3,5-tri-O-benzoyl-D-ribofuranose
CID 10929242
(2S,3R,4S,5S)-4-(benzoyloxy)-5-((benzoyloxy)methyl)-3-fluorooxolan-2-yl benzoate
CID 11070630

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-fluoro-2-[(2S,3S,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl] octadecanoate?
The IUPAC name of [(2S)-2-fluoro-2-[(2S,3S,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl] octadecanoate (CID 162720238) is [(2S)-2-fluoro-2-[(2S,3S,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl] octadecanoate.
What is the SMILES notation for [(2S)-2-fluoro-2-[(2S,3S,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl] octadecanoate?
The canonical SMILES for [(2S)-2-fluoro-2-[(2S,3S,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](F)[C@H]1O[C@H](OC)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2S)-2-fluoro-2-[(2S,3S,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl] octadecanoate?
The InChIKey is WCKGZRGHMCAGRO-POEDKTBOSA-N. The full InChI is InChI=1S/C47H67FO7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-42(49)51-37-41(48)43-44(52-34-38-27-20-17-21-28-38)45(53-35-39-29-22-18-23-30-39)46(47(50-2)55-43)54-36-40-31-24-19-25-32-40/h17-25,27-32,41,43-47H,3-16,26,33-37H2,1-2H3/t41-,43+,44+,45-,46-,47-/m0/s1.
What are the key properties of [(2S)-2-fluoro-2-[(2S,3S,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl] octadecanoate?
[(2S)-2-fluoro-2-[(2S,3S,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl] octadecanoate has a molecular weight of 763.04 g/mol, XLogP of 11.26, 29 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-fluoro-2-[(2S,3S,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl] octadecanoate is sourced from PubChem (CID 162720238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).