[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[(4-cyclobutyloxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate

C29H36N2O11 — CID 91000498

IUPAC[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[(4-cyclobutyloxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Oc2n[nH]c(C)c2Cc2ccc(OC3CCC3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H36N2O11/c1-15-23(13-20-9-11-22(12-10-20)40-21-7-6-8-21)28(31-30-15)42-29-27(39-19(5)35)26(38-18(4)34)25(37-17(3)33)24(41-29)14-36-16(2)32/h9-12,21,24-27,29H,6-8,13-14H2,1-5H3,(H,30,31)/t24-,25-,26+,27-,29?/m1/s1
InChIKeyWUJQITKIBXFCRA-YCCWVAGXSA-N
MW588.61 g/mol
LogP2.70
Rot. Bonds11

About [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[(4-cyclobutyloxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[(4-cyclobutyloxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 91000498) has the molecular formula C29H36N2O11 and a molecular weight of 588.61 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[(4-cyclobutyloxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[(4-cyclobutyloxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
PubChem CID91000498
Molecular FormulaC29H36N2O11
Molecular Weight588.61 g/mol
Exact Mass588.23
IUPAC Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[(4-cyclobutyloxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Oc2n[nH]c(C)c2Cc2ccc(OC3CCC3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H36N2O11/c1-15-23(13-20-9-11-22(12-10-20)40-21-7-6-8-21)28(31-30-15)42-29-27(39-19(5)35)26(38-18(4)34)25(37-17(3)33)24(41-29)14-36-16(2)32/h9-12,21,24-27,29H,6-8,13-14H2,1-5H3,(H,30,31)/t24-,25-,26+,27-,29?/m1/s1
InChIKeyWUJQITKIBXFCRA-YCCWVAGXSA-N
XLogP2.70
TPSA161.57 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.61
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[(4-cyclobutyloxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[(4-methoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 90943489
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-benzyl-5-methyl-1H-pyrazol-3-yl)oxy]oxan-2-yl]methyl acetate
CID 67335801
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-(2-methylsulfonyloxyethyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 87630067
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-(4-phenylmethoxybutoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 68943207
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 91295258
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
CID 46848833
4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enoic acid
CID 91546072
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-acetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 162904354
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[[4-(3-phenylmethoxypropyl)phenyl]methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 90721740
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formylphenoxy)oxan-2-yl]methyl acetate
CID 10366586
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenoxy]oxan-2-yl]methyl acetate
CID 59711564

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[(4-cyclobutyloxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[(4-cyclobutyloxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate (CID 91000498) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[(4-cyclobutyloxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[(4-cyclobutyloxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[(4-cyclobutyloxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(Oc2n[nH]c(C)c2Cc2ccc(OC3CCC3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[(4-cyclobutyloxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?
The InChIKey is WUJQITKIBXFCRA-YCCWVAGXSA-N. The full InChI is InChI=1S/C29H36N2O11/c1-15-23(13-20-9-11-22(12-10-20)40-21-7-6-8-21)28(31-30-15)42-29-27(39-19(5)35)26(38-18(4)34)25(37-17(3)33)24(41-29)14-36-16(2)32/h9-12,21,24-27,29H,6-8,13-14H2,1-5H3,(H,30,31)/t24-,25-,26+,27-,29?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[(4-cyclobutyloxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[(4-cyclobutyloxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 588.61 g/mol, XLogP of 2.70, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[(4-cyclobutyloxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 91000498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).