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

C21H24O12 — CID 122693398

IUPAC1-O-[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[(3R,3aR,6R,6aR)-3-[(E)-4-oxopent-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-but-2-enedioate
SMILESCC(=O)/C=C/C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)/C=C/C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C21H24O12/c1-10(22)2-3-15(24)32-13-8-29-21-14(9-30-20(13)21)33-17(26)5-4-16(25)31-12-7-28-18-11(23)6-27-19(12)18/h2-5,11-14,18-21,23H,6-9H2,1H3/b3-2+,5-4+/t11-,12-,13-,14-,18-,19-,20-,21-/m1/s1
InChIKeyBREVMJWSIKHEGO-ZNLMVYFOSA-N
MW468.41 g/mol
LogP-1.62
Rot. Bonds7

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

1-O-[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[(3R,3aR,6R,6aR)-3-[(E)-4-oxopent-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-but-2-enedioate (PubChem CID 122693398) has the molecular formula C21H24O12 and a molecular weight of 468.41 g/mol. Its IUPAC name is 1-O-[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[(3R,3aR,6R,6aR)-3-[(E)-4-oxopent-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[(3R,3aR,6R,6aR)-3-[(E)-4-oxopent-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-but-2-enedioate
PubChem CID122693398
Molecular FormulaC21H24O12
Molecular Weight468.41 g/mol
Exact Mass468.13
IUPAC Name1-O-[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[(3R,3aR,6R,6aR)-3-[(E)-4-oxopent-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-but-2-enedioate
SMILESCC(=O)/C=C/C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)/C=C/C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C21H24O12/c1-10(22)2-3-15(24)32-13-8-29-21-14(9-30-20(13)21)33-17(26)5-4-16(25)31-12-7-28-18-11(23)6-27-19(12)18/h2-5,11-14,18-21,23H,6-9H2,1H3/b3-2+,5-4+/t11-,12-,13-,14-,18-,19-,20-,21-/m1/s1
InChIKeyBREVMJWSIKHEGO-ZNLMVYFOSA-N
XLogP-1.62
TPSA153.12 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.41
LogP ≤ 5-1.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[(3R,3aR,6R,6aR)-3-[(E)-4-oxopent-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-but-2-enedioate?
The IUPAC name of 1-O-[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[(3R,3aR,6R,6aR)-3-[(E)-4-oxopent-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-but-2-enedioate (CID 122693398) is 1-O-[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[(3R,3aR,6R,6aR)-3-[(E)-4-oxopent-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[(3R,3aR,6R,6aR)-3-[(E)-4-oxopent-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[(3R,3aR,6R,6aR)-3-[(E)-4-oxopent-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-but-2-enedioate is CC(=O)/C=C/C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)/C=C/C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O.
What is the InChIKey of 1-O-[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[(3R,3aR,6R,6aR)-3-[(E)-4-oxopent-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-but-2-enedioate?
The InChIKey is BREVMJWSIKHEGO-ZNLMVYFOSA-N. The full InChI is InChI=1S/C21H24O12/c1-10(22)2-3-15(24)32-13-8-29-21-14(9-30-20(13)21)33-17(26)5-4-16(25)31-12-7-28-18-11(23)6-27-19(12)18/h2-5,11-14,18-21,23H,6-9H2,1H3/b3-2+,5-4+/t11-,12-,13-,14-,18-,19-,20-,21-/m1/s1.
What are the key properties of 1-O-[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[(3R,3aR,6R,6aR)-3-[(E)-4-oxopent-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-but-2-enedioate?
1-O-[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[(3R,3aR,6R,6aR)-3-[(E)-4-oxopent-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-but-2-enedioate has a molecular weight of 468.41 g/mol, XLogP of -1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[(3R,3aR,6R,6aR)-3-[(E)-4-oxopent-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-but-2-enedioate is sourced from PubChem (CID 122693398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).