methyl (3R,3aS,4S,6aR)-3a-hydroxy-1,3-dimethyl-4-[(2R)-2-methyl-3-phenylmethoxypropyl]-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate

C21H27NO7 — CID 23630640

IUPACmethyl (3R,3aS,4S,6aR)-3a-hydroxy-1,3-dimethyl-4-[(2R)-2-methyl-3-phenylmethoxypropyl]-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate
SMILESCOC(=O)[C@@]12C(=O)O[C@@H](C[C@@H](C)COCc3ccccc3)[C@]1(O)[C@@H](C)C(=O)N2C
InChIInChI=1S/C21H27NO7/c1-13(11-28-12-15-8-6-5-7-9-15)10-16-21(26)14(2)17(23)22(3)20(21,18(24)27-4)19(25)29-16/h5-9,13-14,16,26H,10-12H2,1-4H3/t13-,14+,16+,20-,21-/m1/s1
InChIKeyXXTWIYFVVVSGIX-AIBCZLBCSA-N
MW405.45 g/mol
LogP0.91
Rot. Bonds7

About methyl (3R,3aS,4S,6aR)-3a-hydroxy-1,3-dimethyl-4-[(2R)-2-methyl-3-phenylmethoxypropyl]-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate

methyl (3R,3aS,4S,6aR)-3a-hydroxy-1,3-dimethyl-4-[(2R)-2-methyl-3-phenylmethoxypropyl]-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate (PubChem CID 23630640) has the molecular formula C21H27NO7 and a molecular weight of 405.45 g/mol. Its IUPAC name is methyl (3R,3aS,4S,6aR)-3a-hydroxy-1,3-dimethyl-4-[(2R)-2-methyl-3-phenylmethoxypropyl]-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aS,4S,6aR)-3a-hydroxy-1,3-dimethyl-4-[(2R)-2-methyl-3-phenylmethoxypropyl]-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate
PubChem CID23630640
Molecular FormulaC21H27NO7
Molecular Weight405.45 g/mol
Exact Mass405.18
IUPAC Namemethyl (3R,3aS,4S,6aR)-3a-hydroxy-1,3-dimethyl-4-[(2R)-2-methyl-3-phenylmethoxypropyl]-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate
SMILESCOC(=O)[C@@]12C(=O)O[C@@H](C[C@@H](C)COCc3ccccc3)[C@]1(O)[C@@H](C)C(=O)N2C
InChIInChI=1S/C21H27NO7/c1-13(11-28-12-15-8-6-5-7-9-15)10-16-21(26)14(2)17(23)22(3)20(21,18(24)27-4)19(25)29-16/h5-9,13-14,16,26H,10-12H2,1-4H3/t13-,14+,16+,20-,21-/m1/s1
InChIKeyXXTWIYFVVVSGIX-AIBCZLBCSA-N
XLogP0.91
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3R,3aS,4S,6aR)-3a-hydroxy-1,3-dimethyl-4-[(2R)-2-methyl-3-phenylmethoxypropyl]-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 5-methyl-4,6-dioxo-1-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarboxylate
CID 3647164
(1R,6S,7S,8S)-1-hydroxy-6-(2-hydroxypropan-2-yl)-7-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 134924675
methyl (2S)-1-[(2S,3S,5S)-5-hydroxy-5-methyl-2-phenyloxolane-3-carbonyl]pyrrolidine-2-carboxylate
CID 11974371
(4S)-3-[(2S)-2-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-phenylmethoxypentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 14704818
ethyl (2S,3S,4S,5R)-2-ethyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate
CID 71734738
methyl (3aR,4R,6aR)-2,6-dioxo-4-phenyl-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate
CID 102360712
2-Isopropyl-1-oxo-6-phenyl-2,3,7,7a-tetrahydro-1 h-3a,6-epoxyisoindole-7-carboxylic acid
CID 129874422
methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-5-oxo-6-[(3-phenyloxiran-2-yl)methyl]-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 135017249
methyl (1R,2S,6R,9R)-9-tert-butyl-4-[hydroxy(phenyl)methyl]-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 135017250
methyl (3R,6S,7S,7aR)-3-tert-butyl-7-hydroxy-5-oxo-6-[(3-phenyloxiran-2-yl)methyl]-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 135017357
methyl (3S,3aS,4S,6aS)-2,6-dioxo-4-phenyl-3-propan-2-yl-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate
CID 164686756
methyl (1R,3R,6S,7R,7aR)-3-tert-butyl-7-hydroxy-7-[(1R)-1-methoxy-2-phenylethyl]-1,6-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 168339370

Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aS,4S,6aR)-3a-hydroxy-1,3-dimethyl-4-[(2R)-2-methyl-3-phenylmethoxypropyl]-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate?
The IUPAC name of methyl (3R,3aS,4S,6aR)-3a-hydroxy-1,3-dimethyl-4-[(2R)-2-methyl-3-phenylmethoxypropyl]-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate (CID 23630640) is methyl (3R,3aS,4S,6aR)-3a-hydroxy-1,3-dimethyl-4-[(2R)-2-methyl-3-phenylmethoxypropyl]-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate.
What is the SMILES notation for methyl (3R,3aS,4S,6aR)-3a-hydroxy-1,3-dimethyl-4-[(2R)-2-methyl-3-phenylmethoxypropyl]-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate?
The canonical SMILES for methyl (3R,3aS,4S,6aR)-3a-hydroxy-1,3-dimethyl-4-[(2R)-2-methyl-3-phenylmethoxypropyl]-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate is COC(=O)[C@@]12C(=O)O[C@@H](C[C@@H](C)COCc3ccccc3)[C@]1(O)[C@@H](C)C(=O)N2C.
What is the InChIKey of methyl (3R,3aS,4S,6aR)-3a-hydroxy-1,3-dimethyl-4-[(2R)-2-methyl-3-phenylmethoxypropyl]-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate?
The InChIKey is XXTWIYFVVVSGIX-AIBCZLBCSA-N. The full InChI is InChI=1S/C21H27NO7/c1-13(11-28-12-15-8-6-5-7-9-15)10-16-21(26)14(2)17(23)22(3)20(21,18(24)27-4)19(25)29-16/h5-9,13-14,16,26H,10-12H2,1-4H3/t13-,14+,16+,20-,21-/m1/s1.
What are the key properties of methyl (3R,3aS,4S,6aR)-3a-hydroxy-1,3-dimethyl-4-[(2R)-2-methyl-3-phenylmethoxypropyl]-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate?
methyl (3R,3aS,4S,6aR)-3a-hydroxy-1,3-dimethyl-4-[(2R)-2-methyl-3-phenylmethoxypropyl]-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aS,4S,6aR)-3a-hydroxy-1,3-dimethyl-4-[(2R)-2-methyl-3-phenylmethoxypropyl]-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate is sourced from PubChem (CID 23630640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).