(2S,3S,4R,5R,6S)-2-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol

C25H31FO8 — CID 145042105

IUPAC(2S,3S,4R,5R,6S)-2-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol
SMILESCOc1cc(OC)c([C@@H]2O[C@H](CF)[C@H](O)[C@H](O)[C@@H]2O)cc1Cc1ccc(O[C@H]2CCOC2)cc1
InChIInChI=1S/C25H31FO8/c1-30-19-11-20(31-2)18(25-24(29)23(28)22(27)21(12-26)34-25)10-15(19)9-14-3-5-16(6-4-14)33-17-7-8-32-13-17/h3-6,10-11,17,21-25,27-29H,7-9,12-13H2,1-2H3/t17-,21+,22-,23-,24-,25-/m0/s1
InChIKeyQWROPGQRWPLIPU-SASYTRDLSA-N
MW478.51 g/mol
LogP1.95
Rot. Bonds8

About (2S,3S,4R,5R,6S)-2-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol

(2S,3S,4R,5R,6S)-2-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol (PubChem CID 145042105) has the molecular formula C25H31FO8 and a molecular weight of 478.51 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-2-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-2-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol
PubChem CID145042105
Molecular FormulaC25H31FO8
Molecular Weight478.51 g/mol
Exact Mass478.20
IUPAC Name(2S,3S,4R,5R,6S)-2-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol
SMILESCOc1cc(OC)c([C@@H]2O[C@H](CF)[C@H](O)[C@H](O)[C@@H]2O)cc1Cc1ccc(O[C@H]2CCOC2)cc1
InChIInChI=1S/C25H31FO8/c1-30-19-11-20(31-2)18(25-24(29)23(28)22(27)21(12-26)34-25)10-15(19)9-14-3-5-16(6-4-14)33-17-7-8-32-13-17/h3-6,10-11,17,21-25,27-29H,7-9,12-13H2,1-2H3/t17-,21+,22-,23-,24-,25-/m0/s1
InChIKeyQWROPGQRWPLIPU-SASYTRDLSA-N
XLogP1.95
TPSA106.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4R,5R,6S)-2-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-2-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5R,6S)-2-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol (CID 145042105) is (2S,3S,4R,5R,6S)-2-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5R,6S)-2-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5R,6S)-2-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol is COc1cc(OC)c([C@@H]2O[C@H](CF)[C@H](O)[C@H](O)[C@@H]2O)cc1Cc1ccc(O[C@H]2CCOC2)cc1.
What is the InChIKey of (2S,3S,4R,5R,6S)-2-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol?
The InChIKey is QWROPGQRWPLIPU-SASYTRDLSA-N. The full InChI is InChI=1S/C25H31FO8/c1-30-19-11-20(31-2)18(25-24(29)23(28)22(27)21(12-26)34-25)10-15(19)9-14-3-5-16(6-4-14)33-17-7-8-32-13-17/h3-6,10-11,17,21-25,27-29H,7-9,12-13H2,1-2H3/t17-,21+,22-,23-,24-,25-/m0/s1.
What are the key properties of (2S,3S,4R,5R,6S)-2-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol?
(2S,3S,4R,5R,6S)-2-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol has a molecular weight of 478.51 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-2-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol is sourced from PubChem (CID 145042105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).