(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

C71H86O16 — CID 160697874

IUPAC(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
SMILESCC.CC.Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1.OC[C@H]1O[C@@H](c2cc(Cc3cc4cccccc-4c3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](c2cccc(Cc3cc4cccccc-4c3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H24O6.C23H24O5.C21H26O5.2C2H6/c24-12-19-20(26)21(27)22(28)23(29-19)17-11-13(6-7-18(17)25)8-14-9-15-4-2-1-3-5-16(15)10-14;24-13-19-20(25)21(26)22(27)23(28-19)18-8-4-5-14(10-18)9-15-11-16-6-2-1-3-7-17(16)12-15;1-12-3-6-14(7-4-12)9-16-10-15(8-5-13(16)2)21-20(25)19(24)18(23)17(11-22)26-21;2*1-2/h1-7,9-11,19-28H,8,12H2;1-8,10-12,19-27H,9,13H2;3-8,10,17-25H,9,11H2,1-2H3;2*1-2H3/t2*19-,20-,21+,22-,23+;17-,18-,19+,20-,21+;;/m111../s1
InChIKeyRQFOPWDYJPJBRT-PNFPZUTASA-N
MW1195.45 g/mol
LogP6.96
Rot. Bonds12

About (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

(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 (PubChem CID 160697874) has the molecular formula C71H86O16 and a molecular weight of 1195.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160697874
Molecular FormulaC71H86O16
Molecular Weight1195.45 g/mol
Exact Mass1194.59
IUPAC Name(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
SMILESCC.CC.Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1.OC[C@H]1O[C@@H](c2cc(Cc3cc4cccccc-4c3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](c2cccc(Cc3cc4cccccc-4c3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H24O6.C23H24O5.C21H26O5.2C2H6/c24-12-19-20(26)21(27)22(28)23(29-19)17-11-13(6-7-18(17)25)8-14-9-15-4-2-1-3-5-16(15)10-14;24-13-19-20(25)21(26)22(27)23(28-19)18-8-4-5-14(10-18)9-15-11-16-6-2-1-3-7-17(16)12-15;1-12-3-6-14(7-4-12)9-16-10-15(8-5-13(16)2)21-20(25)19(24)18(23)17(11-22)26-21;2*1-2/h1-7,9-11,19-28H,8,12H2;1-8,10-12,19-27H,9,13H2;3-8,10,17-25H,9,11H2,1-2H3;2*1-2H3/t2*19-,20-,21+,22-,23+;17-,18-,19+,20-,21+;;/m111../s1
InChIKeyRQFOPWDYJPJBRT-PNFPZUTASA-N
XLogP6.96
TPSA290.68 Ų
H-Bond Donors13
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001195.45
LogP ≤ 56.96
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1016

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10475978
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(4-phenoxyphenyl)methyl]phenyl]oxane-3,4,5-triol
CID 10127088
2-(hydroxymethyl)-6-[3-[[5-(4-iodophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxane-3,4,5-triol
CID 130316119
(2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;carbonyl difluoride
CID 157414922
(2S,3R,4R,5S,6R)-2-[3-[(8,8-dideuterio-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 153285745
(2S,3R,4R,5S,6R)-2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrate
CID 143419862
(2S,3R,4R,5S,6R)-2-[3-[[4-(1-hydroxycyclobutyl)phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67579450
(2S,3R,5R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169435610
(2S,3S,4S,5R,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124604763
(2S,3R,5S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70971378

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC.CC.Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1.OC[C@H]1O[C@@H](c2cc(Cc3cc4cccccc-4c3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](c2cccc(Cc3cc4cccccc-4c3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is RQFOPWDYJPJBRT-PNFPZUTASA-N. The full InChI is InChI=1S/C23H24O6.C23H24O5.C21H26O5.2C2H6/c24-12-19-20(26)21(27)22(28)23(29-19)17-11-13(6-7-18(17)25)8-14-9-15-4-2-1-3-5-16(15)10-14;24-13-19-20(25)21(26)22(27)23(28-19)18-8-4-5-14(10-18)9-15-11-16-6-2-1-3-7-17(16)12-15;1-12-3-6-14(7-4-12)9-16-10-15(8-5-13(16)2)21-20(25)19(24)18(23)17(11-22)26-21;2*1-2/h1-7,9-11,19-28H,8,12H2;1-8,10-12,19-27H,9,13H2;3-8,10,17-25H,9,11H2,1-2H3;2*1-2H3/t2*19-,20-,21+,22-,23+;17-,18-,19+,20-,21+;;/m111../s1.
What are the key properties of (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?
(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 has a molecular weight of 1195.45 g/mol, XLogP of 6.96, 12 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160697874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).