[(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

C29H36N2O9 — CID 70904699

IUPAC[(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
SMILESCCc1ccc(Cc2c(O[C@@H]3O[C@H](COC(=O)CO)[C@@H](O)[C@H](O)[C@H]3O)nn(Cc3ccc(OC)cc3)c2C)cc1
InChIInChI=1S/C29H36N2O9/c1-4-18-5-7-19(8-6-18)13-22-17(2)31(14-20-9-11-21(37-3)12-10-20)30-28(22)40-29-27(36)26(35)25(34)23(39-29)16-38-24(33)15-32/h5-12,23,25-27,29,32,34-36H,4,13-16H2,1-3H3/t23-,25-,26+,27-,29+/m1/s1
InChIKeyKCNKKWKDUDPTES-LILOYGOGSA-N
MW556.61 g/mol
LogP1.12
Rot. Bonds11

About [(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

[(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 (PubChem CID 70904699) has the molecular formula C29H36N2O9 and a molecular weight of 556.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70904699
Molecular FormulaC29H36N2O9
Molecular Weight556.61 g/mol
Exact Mass556.24
IUPAC Name[(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
SMILESCCc1ccc(Cc2c(O[C@@H]3O[C@H](COC(=O)CO)[C@@H](O)[C@H](O)[C@H]3O)nn(Cc3ccc(OC)cc3)c2C)cc1
InChIInChI=1S/C29H36N2O9/c1-4-18-5-7-19(8-6-18)13-22-17(2)31(14-20-9-11-21(37-3)12-10-20)30-28(22)40-29-27(36)26(35)25(34)23(39-29)16-38-24(33)15-32/h5-12,23,25-27,29,32,34-36H,4,13-16H2,1-3H3/t23-,25-,26+,27-,29+/m1/s1
InChIKeyKCNKKWKDUDPTES-LILOYGOGSA-N
XLogP1.12
TPSA152.73 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze [(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 with MolForge

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Related Compounds

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
(2S,3R,4S,5S,6R)-2-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3S,4S,5R,6S)-6-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
CID 162157522
[(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
[(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
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl propanoate
CID 91181002
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
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
ethyl [3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl carbonate
CID 22506569
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
(3S)-6-[4-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 142823019
(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCc1ccc(Cc2c(O[C@@H]3O[C@H](COC(=O)CO)[C@@H](O)[C@H](O)[C@H]3O)nn(Cc3ccc(OC)cc3)c2C)cc1.
What is the InChIKey of [(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?
The InChIKey is KCNKKWKDUDPTES-LILOYGOGSA-N. The full InChI is InChI=1S/C29H36N2O9/c1-4-18-5-7-19(8-6-18)13-22-17(2)31(14-20-9-11-21(37-3)12-10-20)30-28(22)40-29-27(36)26(35)25(34)23(39-29)16-38-24(33)15-32/h5-12,23,25-27,29,32,34-36H,4,13-16H2,1-3H3/t23-,25-,26+,27-,29+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 556.61 g/mol, XLogP of 1.12, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 70904699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).