[(2R,4S,5R)-2-fluoro-6-[[(2S,4R,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] acetate

C104H111FO20 — CID 89316456

IUPAC[(2R,4S,5R)-2-fluoro-6-[[(2S,4R,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1C(OCc2ccccc2)[C@@H](F)OC(CO[C@H]2OC(COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C2O[C@H]2OC(CO[C@@H]3OC(COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3C)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C104H111FO20/c1-73-90(109-60-77-40-18-5-19-41-77)91(110-61-78-42-20-6-21-43-78)86(69-107-58-75-36-14-3-15-37-75)122-102(73)118-72-89-93(112-63-80-46-24-8-25-47-80)95(114-65-82-50-28-10-29-51-82)99(117-68-85-56-34-13-35-57-85)104(124-89)125-100-96(115-66-83-52-30-11-31-53-83)92(111-62-79-44-22-7-23-45-79)87(70-108-59-76-38-16-4-17-39-76)123-103(100)119-71-88-94(113-64-81-48-26-9-27-49-81)97(120-74(2)106)98(101(105)121-88)116-67-84-54-32-12-33-55-84/h3-57,73,86-104H,58-72H2,1-2H3/t73?,86?,87?,88?,89?,90-,91-,92-,93-,94-,95+,96-,97+,98?,99?,100?,101+,102-,103+,104-/m1/s1
InChIKeySXQPDSRIEMTYLH-USGUBHSYSA-N
MW1700.01 g/mol
LogP17.54
Rot. Bonds44

About [(2R,4S,5R)-2-fluoro-6-[[(2S,4R,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] acetate

[(2R,4S,5R)-2-fluoro-6-[[(2S,4R,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] acetate (PubChem CID 89316456) has the molecular formula C104H111FO20 and a molecular weight of 1700.01 g/mol. Its IUPAC name is [(2R,4S,5R)-2-fluoro-6-[[(2S,4R,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5R)-2-fluoro-6-[[(2S,4R,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
PubChem CID89316456
Molecular FormulaC104H111FO20
Molecular Weight1700.01 g/mol
Exact Mass1698.77
IUPAC Name[(2R,4S,5R)-2-fluoro-6-[[(2S,4R,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1C(OCc2ccccc2)[C@@H](F)OC(CO[C@H]2OC(COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C2O[C@H]2OC(CO[C@@H]3OC(COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3C)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C104H111FO20/c1-73-90(109-60-77-40-18-5-19-41-77)91(110-61-78-42-20-6-21-43-78)86(69-107-58-75-36-14-3-15-37-75)122-102(73)118-72-89-93(112-63-80-46-24-8-25-47-80)95(114-65-82-50-28-10-29-51-82)99(117-68-85-56-34-13-35-57-85)104(124-89)125-100-96(115-66-83-52-30-11-31-53-83)92(111-62-79-44-22-7-23-45-79)87(70-108-59-76-38-16-4-17-39-76)123-103(100)119-71-88-94(113-64-81-48-26-9-27-49-81)97(120-74(2)106)98(101(105)121-88)116-67-84-54-32-12-33-55-84/h3-57,73,86-104H,58-72H2,1-2H3/t73?,86?,87?,88?,89?,90-,91-,92-,93-,94-,95+,96-,97+,98?,99?,100?,101+,102-,103+,104-/m1/s1
InChIKeySXQPDSRIEMTYLH-USGUBHSYSA-N
XLogP17.54
TPSA192.44 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds44
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001700.01
LogP ≤ 517.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze [(2R,4S,5R)-2-fluoro-6-[[(2S,4R,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] acetate with MolForge

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Related Compounds

[(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[[(3R,4S,6R)-6-[(2R,4S,5R)-2-[(2R,4S,5R)-2-fluoro-6-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 158059759
[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102331110
[(2S,3R,4S,5R,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
CID 10605858
[(4R,5S)-4-[(2S,4R,5S)-3-[(2S,4S,5S)-3,6-dimethyl-4-[(2S,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate
CID 59491135
[(4S,5S)-4-[(2S,4S,5S)-3-[(2S,4R)-3,6-dimethyl-5-phenylmethoxy-4-[(2S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate
CID 173478054
(2R,3R,4S,5R,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 102466879
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-6-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 25193340
[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 14332252
[3,4-diacetyloxy-6-[2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 162995087
[(2R,4S,5R)-2-[(3S,4S,6R)-2-[[(2S,4S,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-4-yl]oxy-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 91542967
[4-[[(2S,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]phenyl]methyl acetate
CID 101397302
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 57325944

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-2-fluoro-6-[[(2S,4R,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] acetate?
The IUPAC name of [(2R,4S,5R)-2-fluoro-6-[[(2S,4R,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] acetate (CID 89316456) is [(2R,4S,5R)-2-fluoro-6-[[(2S,4R,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] acetate.
What is the SMILES notation for [(2R,4S,5R)-2-fluoro-6-[[(2S,4R,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] acetate?
The canonical SMILES for [(2R,4S,5R)-2-fluoro-6-[[(2S,4R,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] acetate is CC(=O)O[C@@H]1C(OCc2ccccc2)[C@@H](F)OC(CO[C@H]2OC(COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C2O[C@H]2OC(CO[C@@H]3OC(COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3C)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,4S,5R)-2-fluoro-6-[[(2S,4R,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] acetate?
The InChIKey is SXQPDSRIEMTYLH-USGUBHSYSA-N. The full InChI is InChI=1S/C104H111FO20/c1-73-90(109-60-77-40-18-5-19-41-77)91(110-61-78-42-20-6-21-43-78)86(69-107-58-75-36-14-3-15-37-75)122-102(73)118-72-89-93(112-63-80-46-24-8-25-47-80)95(114-65-82-50-28-10-29-51-82)99(117-68-85-56-34-13-35-57-85)104(124-89)125-100-96(115-66-83-52-30-11-31-53-83)92(111-62-79-44-22-7-23-45-79)87(70-108-59-76-38-16-4-17-39-76)123-103(100)119-71-88-94(113-64-81-48-26-9-27-49-81)97(120-74(2)106)98(101(105)121-88)116-67-84-54-32-12-33-55-84/h3-57,73,86-104H,58-72H2,1-2H3/t73?,86?,87?,88?,89?,90-,91-,92-,93-,94-,95+,96-,97+,98?,99?,100?,101+,102-,103+,104-/m1/s1.
What are the key properties of [(2R,4S,5R)-2-fluoro-6-[[(2S,4R,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] acetate?
[(2R,4S,5R)-2-fluoro-6-[[(2S,4R,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] acetate has a molecular weight of 1700.01 g/mol, XLogP of 17.54, 44 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-2-fluoro-6-[[(2S,4R,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] acetate is sourced from PubChem (CID 89316456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).