[3,3-difluoro-6-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxyoxan-2-yl]methyl hydrogen carbonate

C21H21F3O7 — CID 70986864

IUPAC[3,3-difluoro-6-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxyoxan-2-yl]methyl hydrogen carbonate
SMILESCOc1ccc(Cc2cc(C3OC(COC(=O)O)C(F)(F)C(O)C3O)ccc2F)cc1
InChIInChI=1S/C21H21F3O7/c1-29-14-5-2-11(3-6-14)8-13-9-12(4-7-15(13)22)18-17(25)19(26)21(23,24)16(31-18)10-30-20(27)28/h2-7,9,16-19,25-26H,8,10H2,1H3,(H,27,28)
InChIKeyHUAYMCYRUPGYHK-UHFFFAOYSA-N
MW442.39 g/mol
LogP2.92
Rot. Bonds6

About [3,3-difluoro-6-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxyoxan-2-yl]methyl hydrogen carbonate

[3,3-difluoro-6-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxyoxan-2-yl]methyl hydrogen carbonate (PubChem CID 70986864) has the molecular formula C21H21F3O7 and a molecular weight of 442.39 g/mol. Its IUPAC name is [3,3-difluoro-6-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxyoxan-2-yl]methyl hydrogen carbonate.

Molecular Properties

Compound Name[3,3-difluoro-6-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxyoxan-2-yl]methyl hydrogen carbonate
PubChem CID70986864
Molecular FormulaC21H21F3O7
Molecular Weight442.39 g/mol
Exact Mass442.12
IUPAC Name[3,3-difluoro-6-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxyoxan-2-yl]methyl hydrogen carbonate
SMILESCOc1ccc(Cc2cc(C3OC(COC(=O)O)C(F)(F)C(O)C3O)ccc2F)cc1
InChIInChI=1S/C21H21F3O7/c1-29-14-5-2-11(3-6-14)8-13-9-12(4-7-15(13)22)18-17(25)19(26)21(23,24)16(31-18)10-30-20(27)28/h2-7,9,16-19,25-26H,8,10H2,1H3,(H,27,28)
InChIKeyHUAYMCYRUPGYHK-UHFFFAOYSA-N
XLogP2.92
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[3,3-difluoro-4,5-dihydroxy-6-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl ethyl carbonate
CID 70986926
5,5-difluoro-6-(hydroxymethyl)-2-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxane-3,4-diol
CID 70986881
2-[4-chloro-3-[(4-chlorophenyl)methyl]phenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 70986868
(2R,3R,4R,6S)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 57412884
(2S,3R,4R,6R)-5,5-difluoro-2-[2-hydroxy-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 146249892
(2S,3R,4R,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 57412797
sodium;ethyl [3-fluoro-6-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxyoxan-2-yl]methyl carbonate;ethyl [3-fluoro-6-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dimethyloxan-2-yl]methyl carbonate;5-fluoro-2-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol;methanolate
CID 158135687
(2S,3R,4R,5S,6Z)-2-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(2-methoxyethylidene)oxane-3,4,5-triol
CID 58592566
[5-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-8-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-7-yl] hydrogen carbonate
CID 69107737
7-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-8-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5-carboxylic acid
CID 69225968
(2S,3R,4R,5S,6R)-2-[4-fluoro-3-[(4-phenylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86267855
N-[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]acetamide
CID 143209504

Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-6-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxyoxan-2-yl]methyl hydrogen carbonate?
The IUPAC name of [3,3-difluoro-6-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxyoxan-2-yl]methyl hydrogen carbonate (CID 70986864) is [3,3-difluoro-6-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxyoxan-2-yl]methyl hydrogen carbonate.
What is the SMILES notation for [3,3-difluoro-6-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxyoxan-2-yl]methyl hydrogen carbonate?
The canonical SMILES for [3,3-difluoro-6-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxyoxan-2-yl]methyl hydrogen carbonate is COc1ccc(Cc2cc(C3OC(COC(=O)O)C(F)(F)C(O)C3O)ccc2F)cc1.
What is the InChIKey of [3,3-difluoro-6-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxyoxan-2-yl]methyl hydrogen carbonate?
The InChIKey is HUAYMCYRUPGYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O7/c1-29-14-5-2-11(3-6-14)8-13-9-12(4-7-15(13)22)18-17(25)19(26)21(23,24)16(31-18)10-30-20(27)28/h2-7,9,16-19,25-26H,8,10H2,1H3,(H,27,28).
What are the key properties of [3,3-difluoro-6-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxyoxan-2-yl]methyl hydrogen carbonate?
[3,3-difluoro-6-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxyoxan-2-yl]methyl hydrogen carbonate has a molecular weight of 442.39 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-6-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxyoxan-2-yl]methyl hydrogen carbonate is sourced from PubChem (CID 70986864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).