(2R,3S,4S,5S,6R)-2-[(R)-[4-(3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C20H22F2O6 — CID 146296584

IUPAC(2R,3S,4S,5S,6R)-2-[(R)-[4-(3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(-c2cc(F)cc(F)c2)ccc1[C@@H](O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H22F2O6/c1-9-4-10(11-5-12(21)7-13(22)6-11)2-3-14(9)16(24)20-19(27)18(26)17(25)15(8-23)28-20/h2-7,15-20,23-27H,8H2,1H3/t15-,16-,17-,18+,19+,20-/m1/s1
InChIKeyMDGCFZRSOKMPFJ-QONVVCGCSA-N
MW396.39 g/mol
LogP0.82
Rot. Bonds4

About (2R,3S,4S,5S,6R)-2-[(R)-[4-(3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-[(R)-[4-(3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 146296584) has the molecular formula C20H22F2O6 and a molecular weight of 396.39 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-[(R)-[4-(3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-[(R)-[4-(3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID146296584
Molecular FormulaC20H22F2O6
Molecular Weight396.39 g/mol
Exact Mass396.14
IUPAC Name(2R,3S,4S,5S,6R)-2-[(R)-[4-(3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(-c2cc(F)cc(F)c2)ccc1[C@@H](O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H22F2O6/c1-9-4-10(11-5-12(21)7-13(22)6-11)2-3-14(9)16(24)20-19(27)18(26)17(25)15(8-23)28-20/h2-7,15-20,23-27H,8H2,1H3/t15-,16-,17-,18+,19+,20-/m1/s1
InChIKeyMDGCFZRSOKMPFJ-QONVVCGCSA-N
XLogP0.82
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 50.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4S,5S,6R)-2-[(R)-[4-(3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-[(R)-[4-(3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-[(R)-[4-(3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 146296584) is (2R,3S,4S,5S,6R)-2-[(R)-[4-(3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-[(R)-[4-(3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-[(R)-[4-(3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1cc(-c2cc(F)cc(F)c2)ccc1[C@@H](O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-[(R)-[4-(3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MDGCFZRSOKMPFJ-QONVVCGCSA-N. The full InChI is InChI=1S/C20H22F2O6/c1-9-4-10(11-5-12(21)7-13(22)6-11)2-3-14(9)16(24)20-19(27)18(26)17(25)15(8-23)28-20/h2-7,15-20,23-27H,8H2,1H3/t15-,16-,17-,18+,19+,20-/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-[(R)-[4-(3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-[(R)-[4-(3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 396.39 g/mol, XLogP of 0.82, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-[(R)-[4-(3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 146296584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).