methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate

C18H21NO7 — CID 46703274

IUPACmethyl (3aR,6R,6aS)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate
SMILESCOC(=O)[C@]1(CO)N(Cc2ccc(OC)cc2)C(=O)[C@@H]2CC(=O)O[C@@]21C
InChIInChI=1S/C18H21NO7/c1-17-13(8-14(21)26-17)15(22)19(18(17,10-20)16(23)25-3)9-11-4-6-12(24-2)7-5-11/h4-7,13,20H,8-10H2,1-3H3/t13-,17-,18-/m0/s1
InChIKeyGBFACDPRDINTAE-KKXDTOCCSA-N
MW363.37 g/mol
LogP0.26
Rot. Bonds5

About methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate

methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate (PubChem CID 46703274) has the molecular formula C18H21NO7 and a molecular weight of 363.37 g/mol. Its IUPAC name is methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6R,6aS)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate
PubChem CID46703274
Molecular FormulaC18H21NO7
Molecular Weight363.37 g/mol
Exact Mass363.13
IUPAC Namemethyl (3aR,6R,6aS)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate
SMILESCOC(=O)[C@]1(CO)N(Cc2ccc(OC)cc2)C(=O)[C@@H]2CC(=O)O[C@@]21C
InChIInChI=1S/C18H21NO7/c1-17-13(8-14(21)26-17)15(22)19(18(17,10-20)16(23)25-3)9-11-4-6-12(24-2)7-5-11/h4-7,13,20H,8-10H2,1-3H3/t13-,17-,18-/m0/s1
InChIKeyGBFACDPRDINTAE-KKXDTOCCSA-N
XLogP0.26
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate?
The IUPAC name of methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate (CID 46703274) is methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate.
What is the SMILES notation for methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate?
The canonical SMILES for methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate is COC(=O)[C@]1(CO)N(Cc2ccc(OC)cc2)C(=O)[C@@H]2CC(=O)O[C@@]21C.
What is the InChIKey of methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate?
The InChIKey is GBFACDPRDINTAE-KKXDTOCCSA-N. The full InChI is InChI=1S/C18H21NO7/c1-17-13(8-14(21)26-17)15(22)19(18(17,10-20)16(23)25-3)9-11-4-6-12(24-2)7-5-11/h4-7,13,20H,8-10H2,1-3H3/t13-,17-,18-/m0/s1.
What are the key properties of methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate?
methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate has a molecular weight of 363.37 g/mol, XLogP of 0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate is sourced from PubChem (CID 46703274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).