(2R,3R,4S,5R,6R)-2-[4-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol

C49H53ClN2O8 — CID 87572240

IUPAC(2R,3R,4S,5R,6R)-2-[4-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
SMILESCOc1ccc(Cc2c(O[C@]3(O)O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)nn(C(C)C)c2C)c(Cl)c1
InChIInChI=1S/C49H53ClN2O8/c1-34(2)52-35(3)42(27-40-25-26-41(54-4)28-43(40)50)48(51-52)60-49(53)47(58-32-39-23-15-8-16-24-39)46(57-31-38-21-13-7-14-22-38)45(56-30-37-19-11-6-12-20-37)44(59-49)33-55-29-36-17-9-5-10-18-36/h5-26,28,34,44-47,53H,27,29-33H2,1-4H3/t44-,45-,46+,47-,49-/m1/s1
InChIKeyLRRYINILLWAKMX-BZTJSMLTSA-N
MW833.42 g/mol
LogP9.42
Rot. Bonds19

About (2R,3R,4S,5R,6R)-2-[4-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol

(2R,3R,4S,5R,6R)-2-[4-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol (PubChem CID 87572240) has the molecular formula C49H53ClN2O8 and a molecular weight of 833.42 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[4-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-[4-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
PubChem CID87572240
Molecular FormulaC49H53ClN2O8
Molecular Weight833.42 g/mol
Exact Mass832.35
IUPAC Name(2R,3R,4S,5R,6R)-2-[4-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
SMILESCOc1ccc(Cc2c(O[C@]3(O)O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)nn(C(C)C)c2C)c(Cl)c1
InChIInChI=1S/C49H53ClN2O8/c1-34(2)52-35(3)42(27-40-25-26-41(54-4)28-43(40)50)48(51-52)60-49(53)47(58-32-39-23-15-8-16-24-39)46(57-31-38-21-13-7-14-22-38)45(56-30-37-19-11-6-12-20-37)44(59-49)33-55-29-36-17-9-5-10-18-36/h5-26,28,34,44-47,53H,27,29-33H2,1-4H3/t44-,45-,46+,47-,49-/m1/s1
InChIKeyLRRYINILLWAKMX-BZTJSMLTSA-N
XLogP9.42
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.42
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R,6R)-2-[4-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol with MolForge

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Related Compounds

4-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole
CID 143401118
4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole
CID 58836586
(3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 101091855
(3R,4S,5R,6R)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 86714018
(3R,4S,5R,6R)-2-chloro-2-methyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 58018263
(2S,3R,4S,5S,6R)-2-[4-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 86648925
(3R,4S,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 14445991
(3R,5R)-2-[3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 163980748
(3R,5R,6R)-2-[3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 143282407
(3S,3'R,4'S,5'R,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1,2-dihydroindene-3,2'-oxane]-1-ol
CID 59013481
methyl (2R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 135042253
ethyl [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl carbonate
CID 87573758

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[4-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-[4-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol (CID 87572240) is (2R,3R,4S,5R,6R)-2-[4-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[4-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-[4-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol is COc1ccc(Cc2c(O[C@]3(O)O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)nn(C(C)C)c2C)c(Cl)c1.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-[4-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The InChIKey is LRRYINILLWAKMX-BZTJSMLTSA-N. The full InChI is InChI=1S/C49H53ClN2O8/c1-34(2)52-35(3)42(27-40-25-26-41(54-4)28-43(40)50)48(51-52)60-49(53)47(58-32-39-23-15-8-16-24-39)46(57-31-38-21-13-7-14-22-38)45(56-30-37-19-11-6-12-20-37)44(59-49)33-55-29-36-17-9-5-10-18-36/h5-26,28,34,44-47,53H,27,29-33H2,1-4H3/t44-,45-,46+,47-,49-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-[4-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
(2R,3R,4S,5R,6R)-2-[4-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol has a molecular weight of 833.42 g/mol, XLogP of 9.42, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-[4-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol is sourced from PubChem (CID 87572240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).