(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-4-[[4-(2-methylprop-1-enyl)phenyl]methyl]-1-(oxolan-3-yl)pyrazol-3-yl]oxyoxane-3,4,5-triol

C25H34N2O7 — CID 11442890

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-4-[[4-(2-methylprop-1-enyl)phenyl]methyl]-1-(oxolan-3-yl)pyrazol-3-yl]oxyoxane-3,4,5-triol
SMILESCC(C)=Cc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn(C3CCOC3)c2C)cc1
InChIInChI=1S/C25H34N2O7/c1-14(2)10-16-4-6-17(7-5-16)11-19-15(3)27(18-8-9-32-13-18)26-24(19)34-25-23(31)22(30)21(29)20(12-28)33-25/h4-7,10,18,20-23,25,28-31H,8-9,11-13H2,1-3H3/t18?,20-,21-,22+,23-,25+/m1/s1
InChIKeyBACJPIBXIYVBMH-LPIFMINDSA-N
MW474.55 g/mol
LogP1.35
Rot. Bonds7

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-4-[[4-(2-methylprop-1-enyl)phenyl]methyl]-1-(oxolan-3-yl)pyrazol-3-yl]oxyoxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-4-[[4-(2-methylprop-1-enyl)phenyl]methyl]-1-(oxolan-3-yl)pyrazol-3-yl]oxyoxane-3,4,5-triol (PubChem CID 11442890) has the molecular formula C25H34N2O7 and a molecular weight of 474.55 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-4-[[4-(2-methylprop-1-enyl)phenyl]methyl]-1-(oxolan-3-yl)pyrazol-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-4-[[4-(2-methylprop-1-enyl)phenyl]methyl]-1-(oxolan-3-yl)pyrazol-3-yl]oxyoxane-3,4,5-triol
PubChem CID11442890
Molecular FormulaC25H34N2O7
Molecular Weight474.55 g/mol
Exact Mass474.24
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-4-[[4-(2-methylprop-1-enyl)phenyl]methyl]-1-(oxolan-3-yl)pyrazol-3-yl]oxyoxane-3,4,5-triol
SMILESCC(C)=Cc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn(C3CCOC3)c2C)cc1
InChIInChI=1S/C25H34N2O7/c1-14(2)10-16-4-6-17(7-5-16)11-19-15(3)27(18-8-9-32-13-18)26-24(19)34-25-23(31)22(30)21(29)20(12-28)33-25/h4-7,10,18,20-23,25,28-31H,8-9,11-13H2,1-3H3/t18?,20-,21-,22+,23-,25+/m1/s1
InChIKeyBACJPIBXIYVBMH-LPIFMINDSA-N
XLogP1.35
TPSA126.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(3R,5S,6R)-2-[4-[(4-cyclopropylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71029815
ethyl [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl carbonate
CID 59713376
(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-5-methyl-2-[5-methyl-1-(oxolan-3-yl)-4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]pyrazol-3-yl]oxyoxane-3,4-diol
CID 89274227
(2S,3R,4S,5S,6R)-2-[4-(2,3-dihydro-1H-inden-5-ylmethyl)-5-methyl-1-(oxolan-3-yl)pyrrol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11294111
(2S,3R,4S,5S,6R)-2-[1-cyclopentyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10228778
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxane-3,4,5-triol
CID 67386182
(3R,4S,5S,6R)-2-[[4-[(4-ethoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90810067
[(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrrol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
CID 11341115
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[5-methyl-4-[[4-(2-methylpropyl)phenyl]methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol
CID 90808144
(2S,3R,4S,5S,6R)-2-[4-[(4-ethynylphenyl)methyl]-1-hexan-3-yl-5-methylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89204221
(2R,3R,4S,5S,6R)-2-[4-[(4-ethynyl-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 87328169
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol
CID 67337378

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-4-[[4-(2-methylprop-1-enyl)phenyl]methyl]-1-(oxolan-3-yl)pyrazol-3-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-4-[[4-(2-methylprop-1-enyl)phenyl]methyl]-1-(oxolan-3-yl)pyrazol-3-yl]oxyoxane-3,4,5-triol (CID 11442890) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-4-[[4-(2-methylprop-1-enyl)phenyl]methyl]-1-(oxolan-3-yl)pyrazol-3-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-4-[[4-(2-methylprop-1-enyl)phenyl]methyl]-1-(oxolan-3-yl)pyrazol-3-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-4-[[4-(2-methylprop-1-enyl)phenyl]methyl]-1-(oxolan-3-yl)pyrazol-3-yl]oxyoxane-3,4,5-triol is CC(C)=Cc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn(C3CCOC3)c2C)cc1.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-4-[[4-(2-methylprop-1-enyl)phenyl]methyl]-1-(oxolan-3-yl)pyrazol-3-yl]oxyoxane-3,4,5-triol?
The InChIKey is BACJPIBXIYVBMH-LPIFMINDSA-N. The full InChI is InChI=1S/C25H34N2O7/c1-14(2)10-16-4-6-17(7-5-16)11-19-15(3)27(18-8-9-32-13-18)26-24(19)34-25-23(31)22(30)21(29)20(12-28)33-25/h4-7,10,18,20-23,25,28-31H,8-9,11-13H2,1-3H3/t18?,20-,21-,22+,23-,25+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-4-[[4-(2-methylprop-1-enyl)phenyl]methyl]-1-(oxolan-3-yl)pyrazol-3-yl]oxyoxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-4-[[4-(2-methylprop-1-enyl)phenyl]methyl]-1-(oxolan-3-yl)pyrazol-3-yl]oxyoxane-3,4,5-triol has a molecular weight of 474.55 g/mol, XLogP of 1.35, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-4-[[4-(2-methylprop-1-enyl)phenyl]methyl]-1-(oxolan-3-yl)pyrazol-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 11442890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).