[(3R,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-3-aminobut-2-enoate

C12H17NO6 — CID 70442744

IUPAC[(3R,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-3-aminobut-2-enoate
SMILESCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)/C=C(/C)N
InChIInChI=1S/C12H17NO6/c1-6(13)3-10(15)19-9-5-17-11-8(18-7(2)14)4-16-12(9)11/h3,8-9,11-12H,4-5,13H2,1-2H3/b6-3-/t8-,9+,11-,12-/m1/s1
InChIKeyWJESXBKAKWHREV-DIORXNCBSA-N
MW271.27 g/mol
LogP-0.51
Rot. Bonds3

About [(3R,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-3-aminobut-2-enoate

[(3R,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-3-aminobut-2-enoate (PubChem CID 70442744) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is [(3R,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-3-aminobut-2-enoate.

Molecular Properties

Compound Name[(3R,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-3-aminobut-2-enoate
PubChem CID70442744
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name[(3R,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-3-aminobut-2-enoate
SMILESCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)/C=C(/C)N
InChIInChI=1S/C12H17NO6/c1-6(13)3-10(15)19-9-5-17-11-8(18-7(2)14)4-16-12(9)11/h3,8-9,11-12H,4-5,13H2,1-2H3/b6-3-/t8-,9+,11-,12-/m1/s1
InChIKeyWJESXBKAKWHREV-DIORXNCBSA-N
XLogP-0.51
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3R,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-3-aminobut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-3-aminobut-2-enoate?
The IUPAC name of [(3R,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-3-aminobut-2-enoate (CID 70442744) is [(3R,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-3-aminobut-2-enoate.
What is the SMILES notation for [(3R,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-3-aminobut-2-enoate?
The canonical SMILES for [(3R,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-3-aminobut-2-enoate is CC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)/C=C(/C)N.
What is the InChIKey of [(3R,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-3-aminobut-2-enoate?
The InChIKey is WJESXBKAKWHREV-DIORXNCBSA-N. The full InChI is InChI=1S/C12H17NO6/c1-6(13)3-10(15)19-9-5-17-11-8(18-7(2)14)4-16-12(9)11/h3,8-9,11-12H,4-5,13H2,1-2H3/b6-3-/t8-,9+,11-,12-/m1/s1.
What are the key properties of [(3R,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-3-aminobut-2-enoate?
[(3R,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-3-aminobut-2-enoate has a molecular weight of 271.27 g/mol, XLogP of -0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-3-aminobut-2-enoate is sourced from PubChem (CID 70442744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).