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

C23H23FO5 — CID 10475978

IUPAC(3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC(c2cc(Cc3cc4cccccc-4c3)ccc2F)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H23FO5/c24-18-7-6-13(8-14-9-15-4-2-1-3-5-16(15)10-14)11-17(18)23-22(28)21(27)20(26)19(12-25)29-23/h1-7,9-11,19-23,25-28H,8,12H2/t19-,20-,21+,22-,23?/m1/s1
InChIKeyPNHTZOOMMJXJGI-HZQGQDIUSA-N
MW398.43 g/mol
LogP2.04
Rot. Bonds4

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

(3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10475978) has the molecular formula C23H23FO5 and a molecular weight of 398.43 g/mol. Its IUPAC name is (3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID10475978
Molecular FormulaC23H23FO5
Molecular Weight398.43 g/mol
Exact Mass398.15
IUPAC Name(3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC(c2cc(Cc3cc4cccccc-4c3)ccc2F)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H23FO5/c24-18-7-6-13(8-14-9-15-4-2-1-3-5-16(15)10-14)11-17(18)23-22(28)21(27)20(26)19(12-25)29-23/h1-7,9-11,19-23,25-28H,8,12H2/t19-,20-,21+,22-,23?/m1/s1
InChIKeyPNHTZOOMMJXJGI-HZQGQDIUSA-N
XLogP2.04
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

calcium;bis((2S,3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol);bis(4-(azulen-2-ylmethyl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenolate)
CID 172726105
(2S,3R,4R,5S,6R)-2-[4-fluoro-3-[(4-phenylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86267855
(2S,3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;ethane;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]oxane-3,4,5-triol
CID 160697874
2-[[4-methyl-3-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid
CID 163960310
azulen-2-ylmethanol;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 67648023
(2R)-2-[2-fluoro-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175444533
(2S,3R,4R,5S,6R)-2-[3-(1-azulen-2-ylethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71088126
(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-ethyl-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134498644
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723
1,1'-biphenyl;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 158276148
2-(2,6-dihydroxy-4-phenylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 5324504
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-[(4-thiophen-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol
CID 154638806

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10475978) is (3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1OC(c2cc(Cc3cc4cccccc-4c3)ccc2F)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is PNHTZOOMMJXJGI-HZQGQDIUSA-N. The full InChI is InChI=1S/C23H23FO5/c24-18-7-6-13(8-14-9-15-4-2-1-3-5-16(15)10-14)11-17(18)23-22(28)21(27)20(26)19(12-25)29-23/h1-7,9-11,19-23,25-28H,8,12H2/t19-,20-,21+,22-,23?/m1/s1.
What are the key properties of (3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 398.43 g/mol, XLogP of 2.04, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10475978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).