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

C23H24O5 — CID 58786158

IUPAC(2S,3R,4R,5S,6R)-2-[3-(azulen-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cccc(Cc3ccc4cccc-4cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H24O5/c24-13-19-20(25)21(26)22(27)23(28-19)18-6-1-3-15(12-18)11-14-7-9-16-4-2-5-17(16)10-8-14/h1-10,12,19-27H,11,13H2/t19-,20-,21+,22-,23+/m1/s1
InChIKeyRMKKIBKWWZGSPJ-ZQGJOIPISA-N
MW380.44 g/mol
LogP1.90
Rot. Bonds4

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

(2S,3R,4R,5S,6R)-2-[3-(azulen-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 58786158) has the molecular formula C23H24O5 and a molecular weight of 380.44 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-(azulen-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-(azulen-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID58786158
Molecular FormulaC23H24O5
Molecular Weight380.44 g/mol
Exact Mass380.16
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-(azulen-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cccc(Cc3ccc4cccc-4cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H24O5/c24-13-19-20(25)21(26)22(27)23(28-19)18-6-1-3-15(12-18)11-14-7-9-16-4-2-5-17(16)10-8-14/h1-10,12,19-27H,11,13H2/t19-,20-,21+,22-,23+/m1/s1
InChIKeyRMKKIBKWWZGSPJ-ZQGJOIPISA-N
XLogP1.90
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

D-Ribitol, 1,4-anhydro-1-C-phenyl-, (1S)-
CID 5271317
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(4-methylphenyl)phenyl]oxane-3,4,5-triol
CID 9797582
(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 9798876
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(3-(4-methylbenzyl)phenyl)tetrahydro-2H-pyran-3,4,5-triol
CID 9862956
(1S)-1,5-anhydro-1-[3-(azulen-2-ylmethyl)phenyl]-D-glucitol
CID 9886174
(2S,3R,4R,5S,6R)-2-(3-(4-ethylbenzyl)-4-methylphenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 9929398
(2S,3R,4R,5S,6R)-2-(3-benzylphenyl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 10125816
YM-543 free acid
CID 11560307
(2S,3R,4R,5S,6R)-2-[3-[(1-benzylazulen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58786137
(2S,3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58786147
(2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58786231
(2S,3R,4R,5S,6R)-2-[7-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126646969

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(azulen-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(azulen-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 58786158) is (2S,3R,4R,5S,6R)-2-[3-(azulen-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-(azulen-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-(azulen-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2cccc(Cc3ccc4cccc-4cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-(azulen-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is RMKKIBKWWZGSPJ-ZQGJOIPISA-N. The full InChI is InChI=1S/C23H24O5/c24-13-19-20(25)21(26)22(27)23(28-19)18-6-1-3-15(12-18)11-14-7-9-16-4-2-5-17(16)10-8-14/h1-10,12,19-27H,11,13H2/t19-,20-,21+,22-,23+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-(azulen-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-(azulen-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 380.44 g/mol, XLogP of 1.90, 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-(azulen-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 58786158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).