methyl [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl carbonate

C23H32N2O9 — CID 91542285

IUPACmethyl [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl carbonate
SMILESCOC(=O)OC[C@H]1OC(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H32N2O9/c1-12(2)25-13(3)16(10-14-6-8-15(30-4)9-7-14)21(24-25)34-22-20(28)19(27)18(26)17(33-22)11-32-23(29)31-5/h6-9,12,17-20,22,26-28H,10-11H2,1-5H3/t17-,18-,19+,20-,22?/m1/s1
InChIKeyRFBHMIDLQJRZLV-GDFBDPINSA-N
MW480.51 g/mol
LogP1.34
Rot. Bonds8

About methyl [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl carbonate

methyl [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl carbonate (PubChem CID 91542285) has the molecular formula C23H32N2O9 and a molecular weight of 480.51 g/mol. Its IUPAC name is methyl [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl carbonate.

Molecular Properties

Compound Namemethyl [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl carbonate
PubChem CID91542285
Molecular FormulaC23H32N2O9
Molecular Weight480.51 g/mol
Exact Mass480.21
IUPAC Namemethyl [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl carbonate
SMILESCOC(=O)OC[C@H]1OC(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H32N2O9/c1-12(2)25-13(3)16(10-14-6-8-15(30-4)9-7-14)21(24-25)34-22-20(28)19(27)18(26)17(33-22)11-32-23(29)31-5/h6-9,12,17-20,22,26-28H,10-11H2,1-5H3/t17-,18-,19+,20-,22?/m1/s1
InChIKeyRFBHMIDLQJRZLV-GDFBDPINSA-N
XLogP1.34
TPSA141.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.51
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze methyl [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl carbonate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-6-[4-[(4-ethoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
CID 23543162
propan-2-yl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl carbonate
CID 23543161
[(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl propan-2-yl carbonate
CID 10142075
[(3S,4S,5R,6S)-6-[4-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
CID 143401149
(2S,3R,4S,5S,6R)-2-[4-[(3-fluoro-4-methylphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3S,4S,5R,6S)-6-[4-[(3-fluoro-4-methylphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate;methyl carbonochloridate
CID 159348821
[(2R,3S,4R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl methyl carbonate
CID 142823033
(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
ethyl [(2R,3S,4S,5R,6S)-6-[1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-4-[[4-(1,1,1,3,3,3-hexadeuteriopropan-2-yloxy)phenyl]methyl]-5-methylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl carbonate
CID 46840208
[(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hydroxyacetate
CID 70904699
(2R,3R,4S,5S,6R)-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67259312
acetyl acetate;ethanol;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxane-3,4,5-triol;scandium;tris(trifluoromethanesulfonic acid);[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl acetate
CID 161007443
(2S,3R,4S,5S,6R)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10297005

Frequently Asked Questions

What is the IUPAC name of methyl [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl carbonate?
The IUPAC name of methyl [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl carbonate (CID 91542285) is methyl [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl carbonate.
What is the SMILES notation for methyl [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl carbonate?
The canonical SMILES for methyl [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl carbonate is COC(=O)OC[C@H]1OC(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of methyl [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl carbonate?
The InChIKey is RFBHMIDLQJRZLV-GDFBDPINSA-N. The full InChI is InChI=1S/C23H32N2O9/c1-12(2)25-13(3)16(10-14-6-8-15(30-4)9-7-14)21(24-25)34-22-20(28)19(27)18(26)17(33-22)11-32-23(29)31-5/h6-9,12,17-20,22,26-28H,10-11H2,1-5H3/t17-,18-,19+,20-,22?/m1/s1.
What are the key properties of methyl [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl carbonate?
methyl [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl carbonate has a molecular weight of 480.51 g/mol, XLogP of 1.34, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl carbonate is sourced from PubChem (CID 91542285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).