(2R,3R,4S,5S,6R)-2-[2-[(4-cyclopropyloxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenyl]-6-[(1S)-1-hydroxyethyl]oxane-2,3,4,5-tetrol

C24H29FO8 — CID 68984912

IUPAC(2R,3R,4S,5S,6R)-2-[2-[(4-cyclopropyloxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenyl]-6-[(1S)-1-hydroxyethyl]oxane-2,3,4,5-tetrol
SMILESC[C@H](O)[C@H]1O[C@](O)(c2cc(CO)cc(F)c2Cc2ccc(OC3CC3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H29FO8/c1-12(27)22-20(28)21(29)23(30)24(31,33-22)18-9-14(11-26)10-19(25)17(18)8-13-2-4-15(5-3-13)32-16-6-7-16/h2-5,9-10,12,16,20-23,26-31H,6-8,11H2,1H3/t12-,20-,21-,22+,23+,24+/m0/s1
InChIKeyAUCVFUDNFDIABS-BEGNFAQUSA-N
MW464.49 g/mol
LogP0.46
Rot. Bonds7

About (2R,3R,4S,5S,6R)-2-[2-[(4-cyclopropyloxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenyl]-6-[(1S)-1-hydroxyethyl]oxane-2,3,4,5-tetrol

(2R,3R,4S,5S,6R)-2-[2-[(4-cyclopropyloxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenyl]-6-[(1S)-1-hydroxyethyl]oxane-2,3,4,5-tetrol (PubChem CID 68984912) has the molecular formula C24H29FO8 and a molecular weight of 464.49 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[2-[(4-cyclopropyloxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenyl]-6-[(1S)-1-hydroxyethyl]oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[2-[(4-cyclopropyloxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenyl]-6-[(1S)-1-hydroxyethyl]oxane-2,3,4,5-tetrol
PubChem CID68984912
Molecular FormulaC24H29FO8
Molecular Weight464.49 g/mol
Exact Mass464.18
IUPAC Name(2R,3R,4S,5S,6R)-2-[2-[(4-cyclopropyloxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenyl]-6-[(1S)-1-hydroxyethyl]oxane-2,3,4,5-tetrol
SMILESC[C@H](O)[C@H]1O[C@](O)(c2cc(CO)cc(F)c2Cc2ccc(OC3CC3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H29FO8/c1-12(27)22-20(28)21(29)23(30)24(31,33-22)18-9-14(11-26)10-19(25)17(18)8-13-2-4-15(5-3-13)32-16-6-7-16/h2-5,9-10,12,16,20-23,26-31H,6-8,11H2,1H3/t12-,20-,21-,22+,23+,24+/m0/s1
InChIKeyAUCVFUDNFDIABS-BEGNFAQUSA-N
XLogP0.46
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 50.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5S,6R)-2-[2-[(4-cyclopropyloxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenyl]-6-[(1S)-1-hydroxyethyl]oxane-2,3,4,5-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[2-[(4-cyclopropyloxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenyl]-6-[(1S)-1-hydroxyethyl]oxane-2,3,4,5-tetrol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[2-[(4-cyclopropyloxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenyl]-6-[(1S)-1-hydroxyethyl]oxane-2,3,4,5-tetrol (CID 68984912) is (2R,3R,4S,5S,6R)-2-[2-[(4-cyclopropyloxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenyl]-6-[(1S)-1-hydroxyethyl]oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[2-[(4-cyclopropyloxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenyl]-6-[(1S)-1-hydroxyethyl]oxane-2,3,4,5-tetrol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[2-[(4-cyclopropyloxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenyl]-6-[(1S)-1-hydroxyethyl]oxane-2,3,4,5-tetrol is C[C@H](O)[C@H]1O[C@](O)(c2cc(CO)cc(F)c2Cc2ccc(OC3CC3)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[2-[(4-cyclopropyloxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenyl]-6-[(1S)-1-hydroxyethyl]oxane-2,3,4,5-tetrol?
The InChIKey is AUCVFUDNFDIABS-BEGNFAQUSA-N. The full InChI is InChI=1S/C24H29FO8/c1-12(27)22-20(28)21(29)23(30)24(31,33-22)18-9-14(11-26)10-19(25)17(18)8-13-2-4-15(5-3-13)32-16-6-7-16/h2-5,9-10,12,16,20-23,26-31H,6-8,11H2,1H3/t12-,20-,21-,22+,23+,24+/m0/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[2-[(4-cyclopropyloxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenyl]-6-[(1S)-1-hydroxyethyl]oxane-2,3,4,5-tetrol?
(2R,3R,4S,5S,6R)-2-[2-[(4-cyclopropyloxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenyl]-6-[(1S)-1-hydroxyethyl]oxane-2,3,4,5-tetrol has a molecular weight of 464.49 g/mol, XLogP of 0.46, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[2-[(4-cyclopropyloxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenyl]-6-[(1S)-1-hydroxyethyl]oxane-2,3,4,5-tetrol is sourced from PubChem (CID 68984912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).