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

C47H67FO7 — CID 175219546

IUPACethyl 2-fluoro-2-[(2S,3S,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]octadecanoate
SMILESCCCCCCCCCCCCCCCCC(F)(C(=O)OCC)[C@H]1O[C@H](OC)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C47H67FO7/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-27-34-47(48,46(49)51-5-2)44-42(53-36-39-30-23-19-24-31-39)41(52-35-38-28-21-18-22-29-38)43(45(50-3)55-44)54-37-40-32-25-20-26-33-40/h18-26,28-33,41-45H,4-17,27,34-37H2,1-3H3/t41-,42-,43-,44-,45-,47?/m0/s1
InChIKeyDSEQLGLCRNVRTH-KOUSCQPOSA-N
MW763.04 g/mol
LogP11.26
Rot. Bonds28

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

ethyl 2-fluoro-2-[(2S,3S,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]octadecanoate (PubChem CID 175219546) has the molecular formula C47H67FO7 and a molecular weight of 763.04 g/mol. Its IUPAC name is ethyl 2-fluoro-2-[(2S,3S,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]octadecanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-[(2S,3S,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]octadecanoate
PubChem CID175219546
Molecular FormulaC47H67FO7
Molecular Weight763.04 g/mol
Exact Mass762.49
IUPAC Nameethyl 2-fluoro-2-[(2S,3S,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]octadecanoate
SMILESCCCCCCCCCCCCCCCCC(F)(C(=O)OCC)[C@H]1O[C@H](OC)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C47H67FO7/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-27-34-47(48,46(49)51-5-2)44-42(53-36-39-30-23-19-24-31-39)41(52-35-38-28-21-18-22-29-38)43(45(50-3)55-44)54-37-40-32-25-20-26-33-40/h18-26,28-33,41-45H,4-17,27,34-37H2,1-3H3/t41-,42-,43-,44-,45-,47?/m0/s1
InChIKeyDSEQLGLCRNVRTH-KOUSCQPOSA-N
XLogP11.26
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds28
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-[(2S,3S,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]octadecanoate?
The IUPAC name of ethyl 2-fluoro-2-[(2S,3S,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]octadecanoate (CID 175219546) is ethyl 2-fluoro-2-[(2S,3S,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]octadecanoate.
What is the SMILES notation for ethyl 2-fluoro-2-[(2S,3S,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]octadecanoate?
The canonical SMILES for ethyl 2-fluoro-2-[(2S,3S,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]octadecanoate is CCCCCCCCCCCCCCCCC(F)(C(=O)OCC)[C@H]1O[C@H](OC)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of ethyl 2-fluoro-2-[(2S,3S,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]octadecanoate?
The InChIKey is DSEQLGLCRNVRTH-KOUSCQPOSA-N. The full InChI is InChI=1S/C47H67FO7/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-27-34-47(48,46(49)51-5-2)44-42(53-36-39-30-23-19-24-31-39)41(52-35-38-28-21-18-22-29-38)43(45(50-3)55-44)54-37-40-32-25-20-26-33-40/h18-26,28-33,41-45H,4-17,27,34-37H2,1-3H3/t41-,42-,43-,44-,45-,47?/m0/s1.
What are the key properties of ethyl 2-fluoro-2-[(2S,3S,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]octadecanoate?
ethyl 2-fluoro-2-[(2S,3S,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]octadecanoate has a molecular weight of 763.04 g/mol, XLogP of 11.26, 28 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-[(2S,3S,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]octadecanoate is sourced from PubChem (CID 175219546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).