methyl (2R,3S,5R,6R)-3-(2,5-dioxo-1-phenylpyrrol-3-yl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate

C20H23NO8 — CID 102271985

IUPACmethyl (2R,3S,5R,6R)-3-(2,5-dioxo-1-phenylpyrrol-3-yl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@](C)(OC)[C@](C)(OC)O[C@H]1C1=CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C20H23NO8/c1-19(26-4)20(2,27-5)29-16(18(24)25-3)15(28-19)13-11-14(22)21(17(13)23)12-9-7-6-8-10-12/h6-11,15-16H,1-5H3/t15-,16+,19+,20+/m0/s1
InChIKeyPNYQAOBIHKXJJJ-LNKGRISISA-N
MW405.40 g/mol
LogP1.17
Rot. Bonds5

About methyl (2R,3S,5R,6R)-3-(2,5-dioxo-1-phenylpyrrol-3-yl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate

methyl (2R,3S,5R,6R)-3-(2,5-dioxo-1-phenylpyrrol-3-yl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate (PubChem CID 102271985) has the molecular formula C20H23NO8 and a molecular weight of 405.40 g/mol. Its IUPAC name is methyl (2R,3S,5R,6R)-3-(2,5-dioxo-1-phenylpyrrol-3-yl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,5R,6R)-3-(2,5-dioxo-1-phenylpyrrol-3-yl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate
PubChem CID102271985
Molecular FormulaC20H23NO8
Molecular Weight405.40 g/mol
Exact Mass405.14
IUPAC Namemethyl (2R,3S,5R,6R)-3-(2,5-dioxo-1-phenylpyrrol-3-yl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@](C)(OC)[C@](C)(OC)O[C@H]1C1=CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C20H23NO8/c1-19(26-4)20(2,27-5)29-16(18(24)25-3)15(28-19)13-11-14(22)21(17(13)23)12-9-7-6-8-10-12/h6-11,15-16H,1-5H3/t15-,16+,19+,20+/m0/s1
InChIKeyPNYQAOBIHKXJJJ-LNKGRISISA-N
XLogP1.17
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5R,6R)-3-(2,5-dioxo-1-phenylpyrrol-3-yl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate?
The IUPAC name of methyl (2R,3S,5R,6R)-3-(2,5-dioxo-1-phenylpyrrol-3-yl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate (CID 102271985) is methyl (2R,3S,5R,6R)-3-(2,5-dioxo-1-phenylpyrrol-3-yl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,5R,6R)-3-(2,5-dioxo-1-phenylpyrrol-3-yl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate?
The canonical SMILES for methyl (2R,3S,5R,6R)-3-(2,5-dioxo-1-phenylpyrrol-3-yl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate is COC(=O)[C@@H]1O[C@@](C)(OC)[C@](C)(OC)O[C@H]1C1=CC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of methyl (2R,3S,5R,6R)-3-(2,5-dioxo-1-phenylpyrrol-3-yl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate?
The InChIKey is PNYQAOBIHKXJJJ-LNKGRISISA-N. The full InChI is InChI=1S/C20H23NO8/c1-19(26-4)20(2,27-5)29-16(18(24)25-3)15(28-19)13-11-14(22)21(17(13)23)12-9-7-6-8-10-12/h6-11,15-16H,1-5H3/t15-,16+,19+,20+/m0/s1.
What are the key properties of methyl (2R,3S,5R,6R)-3-(2,5-dioxo-1-phenylpyrrol-3-yl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate?
methyl (2R,3S,5R,6R)-3-(2,5-dioxo-1-phenylpyrrol-3-yl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate has a molecular weight of 405.40 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,5R,6R)-3-(2,5-dioxo-1-phenylpyrrol-3-yl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate is sourced from PubChem (CID 102271985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).