4-O-[(3S,3aR,6R,6aR)-6-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 1-O-methyl (E)-but-2-enedioate

C16H18O10 — CID 122554414

IUPAC4-O-[(3S,3aR,6R,6aR)-6-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)/C=C/C(=O)OC
InChIInChI=1S/C16H18O10/c1-21-11(17)3-5-13(19)25-9-7-23-16-10(8-24-15(9)16)26-14(20)6-4-12(18)22-2/h3-6,9-10,15-16H,7-8H2,1-2H3/b5-3+,6-4+/t9-,10+,15-,16-/m1/s1
InChIKeyCFGPXTHAANWNIS-HZGDXOTJSA-N
MW370.31 g/mol
LogP-0.93
Rot. Bonds6

About 4-O-[(3S,3aR,6R,6aR)-6-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 1-O-methyl (E)-but-2-enedioate

4-O-[(3S,3aR,6R,6aR)-6-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 122554414) has the molecular formula C16H18O10 and a molecular weight of 370.31 g/mol. Its IUPAC name is 4-O-[(3S,3aR,6R,6aR)-6-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(3S,3aR,6R,6aR)-6-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 1-O-methyl (E)-but-2-enedioate
PubChem CID122554414
Molecular FormulaC16H18O10
Molecular Weight370.31 g/mol
Exact Mass370.09
IUPAC Name4-O-[(3S,3aR,6R,6aR)-6-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)/C=C/C(=O)OC
InChIInChI=1S/C16H18O10/c1-21-11(17)3-5-13(19)25-9-7-23-16-10(8-24-15(9)16)26-14(20)6-4-12(18)22-2/h3-6,9-10,15-16H,7-8H2,1-2H3/b5-3+,6-4+/t9-,10+,15-,16-/m1/s1
InChIKeyCFGPXTHAANWNIS-HZGDXOTJSA-N
XLogP-0.93
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 5-0.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[(3S,3aR,6R,6aR)-6-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 1-O-methyl (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-O-[(3S,3aR,6R,6aR)-6-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(3S,3aR,6R,6aR)-6-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 1-O-methyl (E)-but-2-enedioate (CID 122554414) is 4-O-[(3S,3aR,6R,6aR)-6-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(3S,3aR,6R,6aR)-6-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(3S,3aR,6R,6aR)-6-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)/C=C/C(=O)OC.
What is the InChIKey of 4-O-[(3S,3aR,6R,6aR)-6-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is CFGPXTHAANWNIS-HZGDXOTJSA-N. The full InChI is InChI=1S/C16H18O10/c1-21-11(17)3-5-13(19)25-9-7-23-16-10(8-24-15(9)16)26-14(20)6-4-12(18)22-2/h3-6,9-10,15-16H,7-8H2,1-2H3/b5-3+,6-4+/t9-,10+,15-,16-/m1/s1.
What are the key properties of 4-O-[(3S,3aR,6R,6aR)-6-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 1-O-methyl (E)-but-2-enedioate?
4-O-[(3S,3aR,6R,6aR)-6-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 370.31 g/mol, XLogP of -0.93, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(3S,3aR,6R,6aR)-6-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 122554414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).