(2S,3R,4R,5S,6R)-2-[3-(1-azulen-2-ylethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C24H25FO5 — CID 71088126

IUPAC(2S,3R,4R,5S,6R)-2-[3-(1-azulen-2-ylethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(c1cc2cccccc-2c1)c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1F
InChIInChI=1S/C24H25FO5/c1-13(17-9-14-5-3-2-4-6-15(14)10-17)18-11-16(7-8-19(18)25)24-23(29)22(28)21(27)20(12-26)30-24/h2-11,13,20-24,26-29H,12H2,1H3/t13?,20-,21-,22+,23-,24+/m1/s1
InChIKeySXEKGIIQTSKLCM-JZKBLIEKSA-N
MW412.46 g/mol
LogP2.60
Rot. Bonds4

About (2S,3R,4R,5S,6R)-2-[3-(1-azulen-2-ylethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-(1-azulen-2-ylethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71088126) has the molecular formula C24H25FO5 and a molecular weight of 412.46 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-(1-azulen-2-ylethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-(1-azulen-2-ylethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71088126
Molecular FormulaC24H25FO5
Molecular Weight412.46 g/mol
Exact Mass412.17
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-(1-azulen-2-ylethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(c1cc2cccccc-2c1)c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1F
InChIInChI=1S/C24H25FO5/c1-13(17-9-14-5-3-2-4-6-15(14)10-17)18-11-16(7-8-19(18)25)24-23(29)22(28)21(27)20(12-26)30-24/h2-11,13,20-24,26-29H,12H2,1H3/t13?,20-,21-,22+,23-,24+/m1/s1
InChIKeySXEKGIIQTSKLCM-JZKBLIEKSA-N
XLogP2.60
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R,4R,5S,6R)-2-[4-fluoro-3-(2-phenyl-1-thiophen-2-ylethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 68967851
(2S,3R,4R,5S,6R)-2-[4-fluoro-3-[(4-phenylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86267855
2-(hydroxymethyl)-6-(4-propan-2-ylphenyl)oxane-3,4,5-triol
CID 70309923
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723
(3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10475978
2-(hydroxymethyl)-6-[4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123302128
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(1-phenylethyl)phenyl]oxane-3,4,5-triol
CID 152624756
2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol
CID 123471125
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(2-propan-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol
CID 10237256
(3R,5S)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66624951
(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethyl-2,6-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89261051
(3R,4R,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154283673

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(1-azulen-2-ylethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(1-azulen-2-ylethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71088126) is (2S,3R,4R,5S,6R)-2-[3-(1-azulen-2-ylethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-(1-azulen-2-ylethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-(1-azulen-2-ylethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(c1cc2cccccc-2c1)c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1F.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-(1-azulen-2-ylethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SXEKGIIQTSKLCM-JZKBLIEKSA-N. The full InChI is InChI=1S/C24H25FO5/c1-13(17-9-14-5-3-2-4-6-15(14)10-17)18-11-16(7-8-19(18)25)24-23(29)22(28)21(27)20(12-26)30-24/h2-11,13,20-24,26-29H,12H2,1H3/t13?,20-,21-,22+,23-,24+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-(1-azulen-2-ylethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-(1-azulen-2-ylethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 412.46 g/mol, XLogP of 2.60, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-(1-azulen-2-ylethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71088126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).