(2S,3R,4R,5S,6R)-2-[3-[(1-ethylazulen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C25H28O5 — CID 58786134

IUPAC(2S,3R,4R,5S,6R)-2-[3-[(1-ethylazulen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1c(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc2cccccc1-2
InChIInChI=1S/C25H28O5/c1-2-19-18(13-16-8-4-3-5-10-20(16)19)12-15-7-6-9-17(11-15)25-24(29)23(28)22(27)21(14-26)30-25/h3-11,13,21-29H,2,12,14H2,1H3/t21-,22-,23+,24-,25+/m1/s1
InChIKeyKMALYFQQEFZAGV-RXFVIIJJSA-N
MW408.49 g/mol
LogP2.46
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[3-[(1-ethylazulen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-[(1-ethylazulen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 58786134) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-[(1-ethylazulen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-[(1-ethylazulen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID58786134
Molecular FormulaC25H28O5
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-[(1-ethylazulen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1c(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc2cccccc1-2
InChIInChI=1S/C25H28O5/c1-2-19-18(13-16-8-4-3-5-10-20(16)19)12-15-7-6-9-17(11-15)25-24(29)23(28)22(27)21(14-26)30-25/h3-11,13,21-29H,2,12,14H2,1H3/t21-,22-,23+,24-,25+/m1/s1
InChIKeyKMALYFQQEFZAGV-RXFVIIJJSA-N
XLogP2.46
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(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-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58786158
(2S,3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58786180
(2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58786231

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[(1-ethylazulen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[(1-ethylazulen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 58786134) is (2S,3R,4R,5S,6R)-2-[3-[(1-ethylazulen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-[(1-ethylazulen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-[(1-ethylazulen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1c(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc2cccccc1-2.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-[(1-ethylazulen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KMALYFQQEFZAGV-RXFVIIJJSA-N. The full InChI is InChI=1S/C25H28O5/c1-2-19-18(13-16-8-4-3-5-10-20(16)19)12-15-7-6-9-17(11-15)25-24(29)23(28)22(27)21(14-26)30-25/h3-11,13,21-29H,2,12,14H2,1H3/t21-,22-,23+,24-,25+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-[(1-ethylazulen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-[(1-ethylazulen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 408.49 g/mol, XLogP of 2.46, 5 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-ethylazulen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 58786134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).