dimethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate

C18H23NO7S — CID 134958012

IUPACdimethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@H]2OCCC[C@@H]2[C@H](c2ccccc2)N1S(C)(=O)=O
InChIInChI=1S/C18H23NO7S/c1-24-16(20)18(17(21)25-2)15-13(10-7-11-26-15)14(19(18)27(3,22)23)12-8-5-4-6-9-12/h4-6,8-9,13-15H,7,10-11H2,1-3H3/t13-,14+,15+/m1/s1
InChIKeyHZTYVZVDFNGODA-ILXRZTDVSA-N
MW397.45 g/mol
LogP0.88
Rot. Bonds4

About dimethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate

dimethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate (PubChem CID 134958012) has the molecular formula C18H23NO7S and a molecular weight of 397.45 g/mol. Its IUPAC name is dimethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate
PubChem CID134958012
Molecular FormulaC18H23NO7S
Molecular Weight397.45 g/mol
Exact Mass397.12
IUPAC Namedimethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@H]2OCCC[C@@H]2[C@H](c2ccccc2)N1S(C)(=O)=O
InChIInChI=1S/C18H23NO7S/c1-24-16(20)18(17(21)25-2)15-13(10-7-11-26-15)14(19(18)27(3,22)23)12-8-5-4-6-9-12/h4-6,8-9,13-15H,7,10-11H2,1-3H3/t13-,14+,15+/m1/s1
InChIKeyHZTYVZVDFNGODA-ILXRZTDVSA-N
XLogP0.88
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate?
The IUPAC name of dimethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate (CID 134958012) is dimethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate.
What is the SMILES notation for dimethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate?
The canonical SMILES for dimethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate is COC(=O)C1(C(=O)OC)[C@H]2OCCC[C@@H]2[C@H](c2ccccc2)N1S(C)(=O)=O.
What is the InChIKey of dimethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate?
The InChIKey is HZTYVZVDFNGODA-ILXRZTDVSA-N. The full InChI is InChI=1S/C18H23NO7S/c1-24-16(20)18(17(21)25-2)15-13(10-7-11-26-15)14(19(18)27(3,22)23)12-8-5-4-6-9-12/h4-6,8-9,13-15H,7,10-11H2,1-3H3/t13-,14+,15+/m1/s1.
What are the key properties of dimethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate?
dimethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate has a molecular weight of 397.45 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate is sourced from PubChem (CID 134958012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).