[(3R,3aS,4S,6aS)-4-[(2R,3R)-3-acetyloxy-4-hydroxy-2-methylbutyl]-3a-hydroxy-1,3-dimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrol-6a-yl]methyl acetate

C18H27NO9 — CID 56945931

IUPAC[(3R,3aS,4S,6aS)-4-[(2R,3R)-3-acetyloxy-4-hydroxy-2-methylbutyl]-3a-hydroxy-1,3-dimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrol-6a-yl]methyl acetate
SMILESCC(=O)OC[C@@]12C(=O)O[C@@H](C[C@@H](C)[C@H](CO)OC(C)=O)[C@]1(O)[C@@H](C)C(=O)N2C
InChIInChI=1S/C18H27NO9/c1-9(13(7-20)27-12(4)22)6-14-18(25)10(2)15(23)19(5)17(18,16(24)28-14)8-26-11(3)21/h9-10,13-14,20,25H,6-8H2,1-5H3/t9-,10+,13+,14+,17-,18-/m1/s1
InChIKeyIJRGGZWLBIMBGA-PHQBHPRYSA-N
MW401.41 g/mol
LogP-1.00
Rot. Bonds7

About [(3R,3aS,4S,6aS)-4-[(2R,3R)-3-acetyloxy-4-hydroxy-2-methylbutyl]-3a-hydroxy-1,3-dimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrol-6a-yl]methyl acetate

[(3R,3aS,4S,6aS)-4-[(2R,3R)-3-acetyloxy-4-hydroxy-2-methylbutyl]-3a-hydroxy-1,3-dimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrol-6a-yl]methyl acetate (PubChem CID 56945931) has the molecular formula C18H27NO9 and a molecular weight of 401.41 g/mol. Its IUPAC name is [(3R,3aS,4S,6aS)-4-[(2R,3R)-3-acetyloxy-4-hydroxy-2-methylbutyl]-3a-hydroxy-1,3-dimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrol-6a-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,3aS,4S,6aS)-4-[(2R,3R)-3-acetyloxy-4-hydroxy-2-methylbutyl]-3a-hydroxy-1,3-dimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrol-6a-yl]methyl acetate
PubChem CID56945931
Molecular FormulaC18H27NO9
Molecular Weight401.41 g/mol
Exact Mass401.17
IUPAC Name[(3R,3aS,4S,6aS)-4-[(2R,3R)-3-acetyloxy-4-hydroxy-2-methylbutyl]-3a-hydroxy-1,3-dimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrol-6a-yl]methyl acetate
SMILESCC(=O)OC[C@@]12C(=O)O[C@@H](C[C@@H](C)[C@H](CO)OC(C)=O)[C@]1(O)[C@@H](C)C(=O)N2C
InChIInChI=1S/C18H27NO9/c1-9(13(7-20)27-12(4)22)6-14-18(25)10(2)15(23)19(5)17(18,16(24)28-14)8-26-11(3)21/h9-10,13-14,20,25H,6-8H2,1-5H3/t9-,10+,13+,14+,17-,18-/m1/s1
InChIKeyIJRGGZWLBIMBGA-PHQBHPRYSA-N
XLogP-1.00
TPSA139.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3R,3aS,4S,6aS)-4-[(2R,3R)-3-acetyloxy-4-hydroxy-2-methylbutyl]-3a-hydroxy-1,3-dimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrol-6a-yl]methyl acetate with MolForge

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Related Compounds

methyl (2S)-1-[[(3R,4S,5R)-4-hydroxy-5-methyl-2-oxo-5-pentadecyloxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 162875938
methyl (2S)-1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 162977306
methyl (2S)-1-[[(3S,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 163189867
methyl (1R,2S,4R,6R,9R)-9-tert-butyl-4-(hydroxymethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 135017154
(3R,3aS,4S,6aS)-4-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-3a-hydroxy-6a-(hydroxymethyl)-1,3-dimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione
CID 162397438
(3R,3aS,4R,6aS)-3a-hydroxy-6a-(hydroxymethyl)-1,3,4-trimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione
CID 90662143
(4R)-3a-hydroxy-6a-(hydroxymethyl)-1,3,4-trimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione
CID 362056
3a-Hydroxy-6a-(hydroxymethyl)-1,3,4-trimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione
CID 494504
methyl (3aR,6R,6aS)-6-(hydroxymethyl)-2,5,6a-trimethyl-4-oxo-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate
CID 57872224
(3aS)-4-[3-hydroxy-2-(16-methylheptadecanoyloxy)propyl]-5-oxo-2,3,6,6a-tetrahydrofuro[3,2-b]pyrrole-3a-carboxylic acid
CID 70289570
methyl (2'S,3R,7S,7aR)-7-hydroxy-2'-(hydroxymethyl)-3,7-dimethyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-7a-carboxylate
CID 147510023
methyl 1-[[(3R,5R)-4-hydroxy-5-methyl-2-oxo-5-pentadecyloxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 21775999

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,4S,6aS)-4-[(2R,3R)-3-acetyloxy-4-hydroxy-2-methylbutyl]-3a-hydroxy-1,3-dimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrol-6a-yl]methyl acetate?
The IUPAC name of [(3R,3aS,4S,6aS)-4-[(2R,3R)-3-acetyloxy-4-hydroxy-2-methylbutyl]-3a-hydroxy-1,3-dimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrol-6a-yl]methyl acetate (CID 56945931) is [(3R,3aS,4S,6aS)-4-[(2R,3R)-3-acetyloxy-4-hydroxy-2-methylbutyl]-3a-hydroxy-1,3-dimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrol-6a-yl]methyl acetate.
What is the SMILES notation for [(3R,3aS,4S,6aS)-4-[(2R,3R)-3-acetyloxy-4-hydroxy-2-methylbutyl]-3a-hydroxy-1,3-dimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrol-6a-yl]methyl acetate?
The canonical SMILES for [(3R,3aS,4S,6aS)-4-[(2R,3R)-3-acetyloxy-4-hydroxy-2-methylbutyl]-3a-hydroxy-1,3-dimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrol-6a-yl]methyl acetate is CC(=O)OC[C@@]12C(=O)O[C@@H](C[C@@H](C)[C@H](CO)OC(C)=O)[C@]1(O)[C@@H](C)C(=O)N2C.
What is the InChIKey of [(3R,3aS,4S,6aS)-4-[(2R,3R)-3-acetyloxy-4-hydroxy-2-methylbutyl]-3a-hydroxy-1,3-dimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrol-6a-yl]methyl acetate?
The InChIKey is IJRGGZWLBIMBGA-PHQBHPRYSA-N. The full InChI is InChI=1S/C18H27NO9/c1-9(13(7-20)27-12(4)22)6-14-18(25)10(2)15(23)19(5)17(18,16(24)28-14)8-26-11(3)21/h9-10,13-14,20,25H,6-8H2,1-5H3/t9-,10+,13+,14+,17-,18-/m1/s1.
What are the key properties of [(3R,3aS,4S,6aS)-4-[(2R,3R)-3-acetyloxy-4-hydroxy-2-methylbutyl]-3a-hydroxy-1,3-dimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrol-6a-yl]methyl acetate?
[(3R,3aS,4S,6aS)-4-[(2R,3R)-3-acetyloxy-4-hydroxy-2-methylbutyl]-3a-hydroxy-1,3-dimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrol-6a-yl]methyl acetate has a molecular weight of 401.41 g/mol, XLogP of -1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,4S,6aS)-4-[(2R,3R)-3-acetyloxy-4-hydroxy-2-methylbutyl]-3a-hydroxy-1,3-dimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrol-6a-yl]methyl acetate is sourced from PubChem (CID 56945931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).