dimethyl 4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyridazine-3,6-dicarboxylate

C34H34N2O8 — CID 134912960

IUPACdimethyl 4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyridazine-3,6-dicarboxylate
SMILESCOC(=O)c1cc([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c(C(=O)OC)nn1
InChIInChI=1S/C34H34N2O8/c1-39-33(37)27-18-26(29(36-35-27)34(38)40-2)30-32(43-21-25-16-10-5-11-17-25)31(42-20-24-14-8-4-9-15-24)28(44-30)22-41-19-23-12-6-3-7-13-23/h3-18,28,30-32H,19-22H2,1-2H3/t28-,30+,31-,32+/m1/s1
InChIKeySVLKVBDJPPSZJG-HMMMRCIUSA-N
MW598.65 g/mol
LogP4.88
Rot. Bonds13

About dimethyl 4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyridazine-3,6-dicarboxylate

dimethyl 4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyridazine-3,6-dicarboxylate (PubChem CID 134912960) has the molecular formula C34H34N2O8 and a molecular weight of 598.65 g/mol. Its IUPAC name is dimethyl 4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyridazine-3,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyridazine-3,6-dicarboxylate
PubChem CID134912960
Molecular FormulaC34H34N2O8
Molecular Weight598.65 g/mol
Exact Mass598.23
IUPAC Namedimethyl 4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyridazine-3,6-dicarboxylate
SMILESCOC(=O)c1cc([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c(C(=O)OC)nn1
InChIInChI=1S/C34H34N2O8/c1-39-33(37)27-18-26(29(36-35-27)34(38)40-2)30-32(43-21-25-16-10-5-11-17-25)31(42-20-24-14-8-4-9-15-24)28(44-30)22-41-19-23-12-6-3-7-13-23/h3-18,28,30-32H,19-22H2,1-2H3/t28-,30+,31-,32+/m1/s1
InChIKeySVLKVBDJPPSZJG-HMMMRCIUSA-N
XLogP4.88
TPSA115.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.65
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

dimethyl 4-phenyl-5-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pyridazine-3,6-dicarboxylate
CID 16753169
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
methyl 6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]pyridine-2-carboxylate
CID 102442996
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
2-[1-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]naphthalen-2-yl]acetic acid
CID 67287387
4,5-dimethoxy-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol
CID 134832818
5-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,2-thiazole-3-carboxamide
CID 154664806
methyl 5-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]furan-2-carboxylate
CID 10897647
(2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane
CID 91448130
methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 126561419
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
N-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 10627095

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyridazine-3,6-dicarboxylate?
The IUPAC name of dimethyl 4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyridazine-3,6-dicarboxylate (CID 134912960) is dimethyl 4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyridazine-3,6-dicarboxylate.
What is the SMILES notation for dimethyl 4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyridazine-3,6-dicarboxylate?
The canonical SMILES for dimethyl 4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyridazine-3,6-dicarboxylate is COC(=O)c1cc([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c(C(=O)OC)nn1.
What is the InChIKey of dimethyl 4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyridazine-3,6-dicarboxylate?
The InChIKey is SVLKVBDJPPSZJG-HMMMRCIUSA-N. The full InChI is InChI=1S/C34H34N2O8/c1-39-33(37)27-18-26(29(36-35-27)34(38)40-2)30-32(43-21-25-16-10-5-11-17-25)31(42-20-24-14-8-4-9-15-24)28(44-30)22-41-19-23-12-6-3-7-13-23/h3-18,28,30-32H,19-22H2,1-2H3/t28-,30+,31-,32+/m1/s1.
What are the key properties of dimethyl 4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyridazine-3,6-dicarboxylate?
dimethyl 4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyridazine-3,6-dicarboxylate has a molecular weight of 598.65 g/mol, XLogP of 4.88, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyridazine-3,6-dicarboxylate is sourced from PubChem (CID 134912960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).